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| | ====== Index ====== |
| | |
| | * **''%%---%%''** [[definition of Molpro input language#input format|link]] [[program control#ending a job (---)|link]] |
| | * **''%%***%%''** [[program control#starting a job (***)|link]] |
| | * **2nd Order Vibrational Perturbation Theory** [[vibrational perturbation theory (VPT2)|link]] |
| | * **''ACCURACY''** [[the SCF program#convergence threshold|link]] [[the MCSCF program MULTI#convergence thresholds|link]] |
| | * **''ACPF''** [[the MRCI program#coupled Pair Functional (ACPF, AQCC)|link]] |
| | * **''ACTIVE''** [[geometry optimization (OPTG)#defining active geometry parameters (ACTIVE)|link]] |
| | * **''ADD''** [[energy gradients#adding gradients (ADD)|link]] [[geometry optimization (OPTG)#adding CABS singles correction in CCSD(T)-F12 geometry optimization|link]] [[properties and expectation values#specification of multipole sites (ADD, DELETE)|link]] [[orbital merging#adding or replacing orbitals in the output set (ADD,REPLACE)|link]] |
| | * **''AIMS''** [[ab initio multiple spawning dynamics|link]] |
| | * **''ALTERN''** [[the VB program CASVB#Multi-step optimization|link]] |
| | * **''ANGULAR''** [[the density functional program#angular integration grid (ANGULAR)|link]] |
| | * **''AOINT''** [[integration#sorted integrals|link]] |
| | * **''AQCC''** [[the MRCI program#coupled Pair Functional (ACPF, AQCC)|link]] |
| | * **arrays** [[definition of Molpro input language#setting variables|link]] |
| | * **''ASYMP''** [[the density functional program#asymptotic correction for xc-potentials(ASYMP)|link]] |
| | * **Atomic mass** [[molecular geometry#redefining and printing atomic masses|link]] |
| | * **AVAS** [[automated construction of atomic valence active spaces|link]] |
| | * **basis** |
| | * **cartesian** [[basis input#cartesian and spherical harmonic basis functions|link]] |
| | * **spherical harmonic** [[basis input#cartesian and spherical harmonic basis functions|link]] |
| | * **''BASIS''** [[basis input#default basis sets|link]] |
| | * **basis set** [[basis input|link]] |
| | * **contraction** [[basis input#contracted set definitions|link]] |
| | * **even tempered** [[basis input#primitive set definition|link]] |
| | * **individual atoms** [[basis input#default basis sets for individual atoms|link]] |
| | * **primitive** [[basis input#primitive set definition|link]] |
| | * **BCCD** [[the closed shell CCSD program#brueckner coupled-cluster calculations, BCCD|link]] |
| | * **BDCD** [[the closed shell CCSD program#distinguishable cluster, DCD|link]] |
| | * **''BMAT''** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **BQVCCD** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]] |
| | * **BQVCCD(T)** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]] |
| | * **''BRUECKNER''** [[the closed shell CCSD program#the BRUECKNER directive|link]] |
| | * **''CAHF''** [[the SCF program#local density fitting configuration-averaged Hartree-Fock (LDF-CAHF)|link]] |
| | * **''CANONICAL''** [[the MCSCF program MULTI#Pseudo-canonical orbitals|link]] |
| | * **''CANORB''** [[the MCSCF program MULTI#Pseudo-canonical orbitals|link]] |
| | * **''CAS-CI''** [[the MCSCF program MULTI#CAS-CI|link]] |
| | * **''CASPROJ''** [[the VB program CASVB#CASSCF-projected structure coefficients|link]] |
| | * **CASPT2-F12** [[explicitly correlated methods|link]] |
| | * **CASSCF** [[the MCSCF program MULTI|link]] [[the VB program CASVB|link]] |
| | * **''CASVB''** [[the VB program CASVB|link]] |
| | * **CCSD** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] |
| | * **''CCSD''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] [[the MRCI program|link]] |
| | * **CCSD-F12** [[explicitly correlated methods|link]] |
| | * **''CCSD(T)''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] |
| | * **''CEPA''** [[the MRCI program#coupled Electron Pair Approximation|link]] |
| | * **''CHARGE''** [[general program structure#defining the wavefunction|link]] |
| | * **''CHECK''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]] |
| | * **CI** [[the MRCI program|link]] |
| | * **''CI''** [[the MRCI program|link]] |
| | * **''CIGUESS''** [[the MCSCF program MULTI#defining the starting CI coefficients|link]] |
| | * **''CI-PRO''** [[the MRCI program|link]] |
| | * **''CIREC''** [[the MRCI program|link]] |
| | * **CIS** [[excited states with equation-of-motion CCSD (EOM-CCSD)#excited states with CIS|link]] |
| | * **''CIS''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#excited states with CIS|link]] |
| | * **CISD** [[the closed shell CCSD program#Singles-doubles configuration interaction, CISD|link]] |
| | * **''CISD''** [[the MRCI program|link]] |
| | * **''CIWEIGHTS''** [[the VB program CASVB#printing weights of the CASSCF wavefunction in the VB basis|link]] |
| | * **''CLEAR''** [[variables#clearing variables|link]] |
| | * **''CLEARALL''** [[variables#clearing variables|link]] |
| | * **''CLOSED''** [[general program structure#defining orbital subspaces|link]] [[the SCF program#specifying closed-shell orbitals|link]] [[the MCSCF program MULTI#Closed-shell orbitals|link]] [[the MRCI program#Closed-shell orbitals|link]] |
| | * **Cluster correction** [[the MRCI program#cluster corrections for multi-state MRCI|link]] |
| | * **''COEFFS''** [[the VB program CASVB#the COEFFS keyword|link]] |
| | * **, (comma)** [[definition of Molpro input language#input format|link]] |
| | * **! (comments in input)** [[definition of Molpro input language#input format|link]] |
| | * **''COMPRESS''** [[integration#sorted integrals|link]] |
| | * **''CON''** [[the MCSCF program MULTI#specifying orbital configurations|link]] [[the VB program CASVB#specifying orbital configurations|link]] [[the MRCI program#explicitly specifying reference configurations|link]] |
| | * **''CONFIG''** [[the MCSCF program MULTI#selecting the CI method|link]] |
| | * **''CONICAL''** [[geometry optimization (OPTG)#conical Intersection optimization (CONICAL)|link]] |
| | * **''COORD''** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **coordinates** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **B-matrix** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **cartesian** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **natural internal** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **Z-Matrix** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]] |
| | * **''COPT''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] |
| | * **''CORE''** [[general program structure#defining orbital subspaces|link]] [[orbital localization#defining the core orbitals (CORE)|link]] [[the MRCI program#Frozen-core orbitals|link]] [[the full CI program#Frozen-core orbitals|link]] |
| | * **COSMO** [[the COSMO model|link]] |
| | * **''COUNTERPOISE''** [[molecular geometry#counterpoise calculations|link]] |
| | * **counterpoise calculation** |
| | * **automatic** [[molecular geometry#counterpoise calculations|link]] |
| | * **''COUPLED''** [[the MCSCF program MULTI#coupled optimization|link]] |
| | * **Cowan-Griffin** [[properties and expectation values#relativistic corrections|link]] |
| | * **CPHF** [[møller Plesset perturbation theory#CPHF for gradients, expectation values and polarizabilities|link]] |
| | * **''CPMCSCF''** [[the MCSCF program MULTI#gradients for SA-MCSCF|link]] |
| | * **''CPP''** [[core polarization potentials|link]] |
| | * **CPROP** [[excited states with equation-of-motion CCSD (EOM-CCSD)#First- and second-order properties for CCSD from expectation-value CC theory (XCCSD)|link]] |
| | * **CRD** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **''CRIT''** [[the VB program CASVB#optimization criterion|link]] |
| | * **CUBE** [[Dump density or orbital values (CUBE)|link]] |
| | * **''CUT''** [[geometry optimization (OPTG)#setting a cut parameter (CUT)|link]] |
| | * **Darwin** [[properties and expectation values#relativistic corrections|link]] |
| | * **''DATA''** [[general program structure#data set manipulation|link]] [[file handling#DATA|link]] |
| | * **Databases** [[post-processing of output and databases#databases|link]] |
| | * **Davidson correction** [[the MRCI program#cluster corrections for multi-state MRCI|link]] |
| | * **DCSD** [[the closed shell CCSD program#distinguishable cluster, DCD|link]] |
| | * **DCSD-F12** [[explicitly correlated methods|link]] |
| | * **''DDR''** [[non adiabatic coupling matrix elements|link]] |
| | * **Default procedures** [[general program structure#default procedures|link]] |
| | * **''DELETE''** [[file handling#DELETE|link]] [[properties and expectation values#specification of multipole sites (ADD, DELETE)|link]] |
| | * **''DELOCAL''** [[orbital localization#delocalization of orbitals (DELOCAL)|link]] |
| | * **''DELSTRUC''** [[the VB program CASVB#deleting structures from the optimization|link]] |
| | * **''DEMC''** [[energy gradients#difference gradients for SA-MCSCF (DEMC)|link]] |
| | * **''DENSITY''** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]] [[the density functional program#density source (DENSITY, ODENSITY)|link]] [[orbital localization#selecting a density matrix (DENSITY)|link]] [[properties and expectation values#defining the density matrix (DENSITY)|link]] |
| | * **Density fitting** [[density fitting|link]] |
| | * **Density matrices** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]] |
| | * **DF-LMP2** [[PAO-based local correlation treatments#Density-fitted LMP2 (DF-LMP2), LDCSD (DF-LDCSD), and coupled cluster (DF-LCCSD(T0))|link]] |
| | * **DF-MP2** [[møller Plesset perturbation theory#Density-fitting MP2 (DF-MP2, RI-MP2)|link]] |
| | * **DF-MP2-F12** [[explicitly correlated methods|link]] |
| | * **''DF-RKS''** [[the density functional program|link]] |
| | * **DF-RMP2-F12** [[explicitly correlated methods|link]] |
| | * **DFT** [[the density functional program|link]] |
| | * **''DFTBLOCK''** [[the density functional program#grid blocking factor (DFTBLOCK)|link]] |
| | * **TDDFT** [[Time-dependent density functional theory|link]] |
| | * **''DFTDUMP''** [[the density functional program#dump integrand values(DFTDUMP)|link]] |
| | * **DFT Embedding** [[projection-based WF-in-DFT embedding|link]] |
| | * **''DFTFACTOR''** [[the density functional program#exact exchange computation (EXCHANGE)|link]] |
| | * **''DFTTHRESH''** [[the density functional program#thresholds (DFTTHRESH)|link]] |
| | * **''DF-UKS''** [[the density functional program|link]] |
| | * **''DH''** [[the density functional program#Double-hybrid functionals (DH, DSDH)|link]] |
| | * **Diabatization** [[quasi-diabatization|link]] |
| | * **''Difference gradients''** [[the MCSCF program MULTI#difference gradients for SA-MCSCF|link]] |
| | * **''DIIS''** [[the closed shell CCSD program#the DIIS directive|link]] [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] |
| | * **''DIP''** [[properties and expectation values#dipole fields (DIP)|link]] |
| | * **''DIP+''** [[properties and expectation values#dipole fields (DIP)|link]] |
| | * **dipole field** [[properties and expectation values#dipole fields (DIP)|link]] |
| | * **''DIRECT''** [[integration#INTEGRAL-DIRECT CALCULATIONS (GDIRECT)|link]] [[the SCF program#direct SCF|link]] |
| | * **DISPCORR** [[the density functional program#empirical damped dispersion correction|link]] |
| | * **dispersion correction** [[the density functional program#nonlocal DFT (NLDFT)|link]] |
| | * **distributed multipole analysis** [[properties and expectation values#distributed multipole analysis|link]] |
| | * **''DM''** [[møller Plesset perturbation theory#saving the density matrix|link]] [[the closed shell CCSD program#saving the density matrix|link]] [[the MCSCF program MULTI#saving the density matrix|link]] [[the MRCI program#saving the density matrix|link]] |
| | * **''DMA''** [[properties and expectation values#calling the DMA program (DMA)|link]] |
| | * **''DO''** [[program control#DO loops (DO/ENDDO)|link]] |
| | * **DO loops** [[program control#DO loops (DO/ENDDO)|link]] |
| | * **''DONT''** [[the MCSCF program MULTI#disabling the optimization|link]] |
| | * **dual basis sets** [[the closed shell CCSD program#dual basis set calculations|link]] |
| | * **''DUMMY''** [[molecular geometry#dummy centres|link]] |
| | * **''DUMMY-ATOM''** [[molecular geometry#Z-matrix input|link]] |
| | * **''DUMP''** [[the full CI program#interface to other programs|link]] |
| | * **Dynamics** [[ab initio multiple spawning dynamics|link]] |
| | * **''ECP''** [[effective core potentials|link]] |
| | * **ECP** |
| | * **library** [[effective core potentials#input from ECP library|link]] |
| | * **effective core potential** [[effective core potentials|link]] |
| | * **Electronic-vibrational spectra** [[Franck-Condon calculations#ELECTRONIC-VIBRATIONAL SPECTRA (EVSPEC)|link]] |
| | * **''ELSEIF''** [[program control#IF statements|link]] |
| | * **Embedded many-body** [[embedded many-body expansions|link]] |
| | * **''ENDDO''** [[program control#DO loops (DO/ENDDO)|link]] |
| | * **''ENDIF''** [[program control#IF statements|link]] |
| | * **; (end of input record)** [[definition of Molpro input language#input format|link]] |
| | * **''ENDZ''** [[molecular geometry#Z-matrix input|link]] |
| | * **''EOM''** [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]] [[local methods for excited states|link]] |
| | * **EOM-CCSD** [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]] |
| | * **''EOMPAR''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOMPAR card|link]] |
| | * **''EOMPRINT''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOMPRINT card|link]] |
| | * **''ERASE''** [[file handling#ERASE|link]] |
| | * **''EVSPEC''** [[Franck-Condon calculations#ELECTRONIC-VIBRATIONAL SPECTRA (EVSPEC)|link]] |
| | * **Examples** [[introductory examples|link]] |
| | * **''EXCHANGE''** [[the density functional program#exact exchange computation (EXCHANGE)|link]] |
| | * **''EXPEC''** [[program control#One-electron operators and expectation values (GEXPEC)|link]] [[the SCF program#expectation values|link]] [[møller Plesset perturbation theory#expectation values for MP3|link]] [[the closed shell CCSD program#expectation values|link]] [[explicitly correlated methods#expectation values for MP2-F12 and CCSD(T)-F12|link]] [[the MCSCF program MULTI#matrix elements over one-electron operators|link]] [[the MRCI program#one electron properties|link]] |
| | * **''EXPEC2''** [[the MCSCF program MULTI#matrix elements over two-electron operators|link]] |
| | * **Expectation values** [[program control#One-electron operators and expectation values (GEXPEC)|link]] [[møller Plesset perturbation theory#expectation values for MP3|link]] [[the closed shell CCSD program#expectation values|link]] [[explicitly correlated methods#expectation values for MP2-F12 and CCSD(T)-F12|link]] |
| | * **Explicit correlation** [[explicitly correlated methods|link]] |
| | * **Explicitly correlated methods** [[explicitly correlated methods|link]] |
| | * **Expressions** [[definition of Molpro input language#expressions|link]] |
| | * **Extended PES generator** [[PES generators#EXTENDED PES GENERATOR (XSURF)|link]] |
| | * **''EXTRA''** [[orbital merging#defining extra symmetries (EXTRA)|link]] |
| | * **extrapolate** [[basis set extrapolation|link]] |
| | * **EXX** [[the density functional program#exact exchange Kohn-Sham methods|link]] |
| | * **''FCI''** [[the full CI program|link]] |
| | * **''FCON''** [[Franck-Condon calculations#FRANCK-CONDON FACTORS (FCON)|link]] |
| | * **''FIELD''** [[properties and expectation values#general fields (FIELD)|link]] |
| | * **''FIELD+''** [[properties and expectation values#general fields (FIELD)|link]] |
| | * **''FILE''** [[file handling#FILE|link]] |
| | * **Files** [[general program structure#files|link]] |
| | * **''FIRST-ORDER''** [[the MCSCF program MULTI#First-order MCSCF (for large molecules)|link]] |
| | * **''FIXORB''** [[the VB program CASVB#freezing orbitals in the optimization|link]] |
| | * **''FIXSTRUC''** [[the VB program CASVB#freezing structure coefficients in the optimization|link]] |
| | * **FMS** [[ab initio multiple spawning dynamics|link]] |
| | * **''FO''** [[the MCSCF program MULTI#First-order MCSCF (for large molecules)|link]] |
| | * **''FOCK''** [[orbital localization#selecting the fock matrix (FOCK)|link]] [[the MRCI program#canonicalizing external orbitals|link]] |
| | * **''FORCE''** [[energy gradients#analytical energy gradients|link]] |
| | * **fractional orbital occupation** [[the density functional program#fractional orbital occupation calculations|link]] |
| | * **Franck-Condon calculations** [[Franck-Condon calculations|link]] |
| | * **Franck-Condon factors** [[Franck-Condon calculations#FRANCK-CONDON FACTORS (FCON)|link]] |
| | * **''FREEZE''** [[the MCSCF program MULTI#freezing orbitals|link]] |
| | * **''FREQUENCIES''** [[harmonic vibrational frequencies (FREQUENCIES)|link]] |
| | * **frequencies** [[harmonic vibrational frequencies (FREQUENCIES)|link]] |
| | * **energy variables** [[harmonic vibrational frequencies (FREQUENCIES)#numerical hessian using energy variables (VARIABLE)|link]] |
| | * **''FROZEN''** [[general program structure#defining orbital subspaces|link]] [[the MCSCF program MULTI#Frozen-core orbitals|link]] |
| | * **''FULL''** [[the VB program CASVB#orthogonality constraints|link]] |
| | * **Full CI** [[the full CI program|link]] |
| | * **''G1''** [[multireference Rayleigh Schrödinger perturbation theory#modified Fock-operators in the zeroth-order Hamiltonian.|link]] |
| | * **Gaussian** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **''GDIRECT''** [[integration#INTEGRAL-DIRECT CALCULATIONS (GDIRECT)|link]] |
| | * **''GENERAL''** [[properties and expectation values#linear molecules (LINEAR, GENERAL)|link]] |
| | * **geometry** [[molecular geometry#geometry specifications|link]] |
| | * **''GEOMETRY''** [[molecular geometry#geometry specifications|link]] |
| | * **Geometry files** [[molecular geometry#geometry Files|link]] |
| | * **Writing CRD files** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **Writing Gaussian input** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **Writing MOLDEN input** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **Writing XMol files** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **XYZ input** [[molecular geometry#XYZ input|link]] |
| | * **Z-matrix** [[molecular geometry#Z-matrix input|link]] |
| | * **geometry optimization** [[geometry optimization (OPTG)|link]] |
| | * **automatic** [[geometry optimization (OPTG)|link]] |
| | * **conical intersection** [[geometry optimization (OPTG)#conical Intersection optimization (CONICAL)|link]] |
| | * **convergence criteria** [[geometry optimization (OPTG)#options to modify convergence criteria|link]] |
| | * **counterpoise correction** [[geometry optimization (OPTG)#optimizing counterpoise corrected energies|link]] |
| | * **DIIS method** [[geometry optimization (OPTG)#selecting the optimization method (METHOD)|link]] |
| | * **energy variables** [[geometry optimization (OPTG)#optimizing energy variables (VARIABLE)|link]] |
| | * **F12 methods with CABS singles correction** [[geometry optimization (OPTG)#adding CABS singles correction in CCSD(T)-F12 geometry optimization|link]] |
| | * **quadratic steepest descent method** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]] |
| | * **rational function method** [[geometry optimization (OPTG)#selecting the optimization method (METHOD)|link]] |
| | * **saddle point** [[geometry optimization (OPTG)#transition state (saddle point) optimization (ROOT)|link]] |
| | * **transition state** [[geometry optimization (OPTG)#transition state (saddle point) optimization (ROOT)|link]] |
| | * **''GEXPEC''** [[program control#One-electron operators and expectation values (GEXPEC)|link]] |
| | * **''GOTO''** [[program control#GOTO commands|link]] |
| | * **''GPARAM''** [[file handling#molpro system parameters (GPARAM)|link]] |
| | * **''GPRINT''** [[program control#global Print Options (GPRINT/NOGPRINT)|link]] |
| | * **gradients** [[explicitly correlated methods#analytical gradients for MP2-F12 and CCSD(T)-F12|link]] [[the full CI program#example|link]] |
| | * **''GRADTYP''** [[energy gradients#analytical energy gradients|link]] |
| | * **''GRID''** [[the density functional program#numerical integration grid control (GRID)|link]] |
| | * **''GRIDGRAD''** [[energy gradients#using grid weight derivatives for DFT gradients (GRIDGRAD)|link]] |
| | * **''GRIDPRINT''** [[the density functional program#grid printing (GRIDPRINT)|link]] |
| | * **''GRIDSAVE''** [[the density functional program#grid caching (GRIDSAVE, NOGRIDSAVE)|link]] |
| | * **''GRIDSYM''** [[the density functional program#grid symmetry (GRIDSYM,NOGRIDSYM)|link]] |
| | * **''GRIDTHRESH''** [[the density functional program#target quadrature accuracy (GRIDTHRESH)|link]] |
| | * **Grid to grid transformations** [[PES transformations#grid to grid transformations (VGRID)|link]] |
| | * **''GROUP''** [[orbital localization#defining groups of orbitals (GROUP, OFFDIAG)|link]] [[the VB program CASVB#orthogonality constraints|link]] |
| | * **''GTHRESH''** [[program control#global Thresholds (GTHRESH)|link]] |
| | * **''GUESS''** [[the VB program CASVB#specifying a guess|link]] |
| | * **''HAMILTONIAN''** [[integration#imported hamiltonian|link]] |
| | * **Help** [[general program structure#molpro help|link]] |
| | * **''HESS''** [[the MCSCF program MULTI#MCSCF hessians|link]] |
| | * **''HESS\_EIG''** [[the MCSCF program MULTI#orbital Hessian eigenvalues|link]] |
| | * **''HESSELEM''** [[geometry optimization (OPTG)#hessian elements (HESSELEM)|link]] |
| | * **HESSIAN** [[the MCSCF program MULTI#MCSCF hessians|link]] |
| | * **hessian** [[geometry optimization (OPTG)#hessian elements (HESSELEM)|link]] |
| | * **elements** [[geometry optimization (OPTG)#hessian elements (HESSELEM)|link]] |
| | * **model** [[geometry optimization (OPTG)#hessian approximations (HESSIAN)|link]] |
| | * **numerical** [[geometry optimization (OPTG)#numerical Hessian (NUMHESS)|link]] |
| | * **''HESSIAN''** [[geometry optimization (OPTG)#hessian approximations (HESSIAN)|link]] |
| | * **''HF''** [[the SCF program|link]] |
| | * **''HF-SCF''** [[the SCF program|link]] |
| | * **Hints** [[how to read this manual|link]] |
| | * **ibba** [[intrinsic basis bonding analysis (IAO/IBO)|link]] |
| | * **''IF''** [[program control#IF statements|link]] |
| | * **IF blocks** [[program control#IF statements|link]] |
| | * **Imported hamiltonian** [[integration#imported hamiltonian|link]] |
| | * **''INACTIVE''** [[geometry optimization (OPTG)#defining inactive geometry parameters (INACTIVE)|link]] |
| | * **''INCLUDE''** [[definition of Molpro input language#input format|link]] [[program control#including secondary input files (INCLUDE)|link]] |
| | * **Indexed Variables** [[variables#indexed Variables (Vectors)|link]] |
| | * **''INDIVIDUAL''** [[properties and expectation values#populations of basis functions (INDIVIDUAL)|link]] |
| | * **''INIT''** [[orbital merging#initialization of a new output set (INIT)|link]] |
| | * **input format** [[definition of Molpro input language#input format|link]] |
| | * **input structure** [[general program structure#input structure|link]] |
| | * **''INSTANTON''** [[instantons|link]] |
| | * **Integral-direct** [[integration#INTEGRAL-DIRECT CALCULATIONS (GDIRECT)|link]] |
| | * **integrals** [[integration|link]] |
| | * **''INTOPT''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] |
| | * **Intrinsic functions** [[definition of Molpro input language#intrinsic functions|link]] |
| | * **intrinsic reaction coordinate** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]] |
| | * **Introductory examples** [[introductory examples|link]] |
| | * **''IPOL''** [[the SCF program#interpolation|link]] |
| | * **''IPRINT''** [[the MCSCF program MULTI#print options|link]] |
| | * **IRC** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]] |
| | * **''IRREPS''** [[the VB program CASVB#the IRREPS keyword|link]] |
| | * **Isotope mass** [[molecular geometry#redefining and printing atomic masses|link]] |
| | * **Keywords** [[general program structure#summary of keywords known to the controlling program|link]] |
| | * **''KS''** [[the density functional program|link]] |
| | * **ksrpa** [[Kohn-Sham random-phase approximation|link]] |
| | * **''KS-SCF''** [[the density functional program|link]] |
| | * **''LABEL''** [[program control#labels (LABEL)|link]] |
| | * **''LATTICE''** [[molecular geometry#lattice of point charges|link]] |
| | * **LCC2** [[local methods for excited states|link]] |
| | * **LCCSD** [[PAO-based local correlation treatments|link]] |
| | * **LDCSD** [[PAO-based local correlation treatments|link]] |
| | * **''LDF-HF''** [[the SCF program#local density fitting Hartree-Fock|link]] |
| | * **LHF** [[the density functional program#local Hartree-Fock (LHF) method|link]] |
| | * **libmol** [[basis input#the basis set library|link]] |
| | * **LIBMOL** [[effective core potentials#input from ECP library|link]] |
| | * **library** [[effective core potentials#input from ECP library|link]] |
| | * **''LIMIT''** [[properties and expectation values#maximum rank of multipoles (LIMIT)|link]] |
| | * **''LINEAR''** [[properties and expectation values#linear molecules (LINEAR, GENERAL)|link]] |
| | * **''LINESEARCH''** [[geometry optimization (OPTG)#line searching (LINESEARCH)|link]] |
| | * **LMP2** [[PAO-based local correlation treatments|link]] |
| | * **''LOCAL''** [[the MCSCF program MULTI#localized orbitals|link]] |
| | * **Local correlation** [[PAO-based local correlation treatments|link]] |
| | * **Local Hartree-Fock** [[the density functional program#local Hartree-Fock (LHF) method|link]] |
| | * **''LOCALI''** [[orbital localization|link]] |
| | * **Localization space** [[orbital localization#selecting the orbital space|link]] |
| | * **''LOCAO''** [[orbital localization#localizing AOs(LOCAO)|link]] |
| | * **''LOCORB''** [[the MCSCF program MULTI#localized orbitals|link]] |
| | * **loops** [[general program structure#multiple passes through the input|link]] |
| | * **''LQUANT''** [[the MCSCF program MULTI#projection to specific Lambda states in linear molecules|link]] |
| | * **LT-DF-LCC2** [[local methods for excited states|link]] |
| | * **Macros in string variables** [[variables#macro definitions using string variables|link]] |
| | * **''MASS''** [[molecular geometry#redefining and printing atomic masses|link]] |
| | * **Mass-velocity** [[properties and expectation values#relativistic corrections|link]] |
| | * **Matrix operations** [[matrix operations|link]] |
| | * **''MATROP''** [[matrix operations|link]] |
| | * **''MAXDAV''** [[the MRCI program#restricting numbers of expansion vectors|link]] |
| | * **''MAXITER''** [[the SCF program#maximum number of iterations|link]] [[the MCSCF program MULTI#maximum number of iterations|link]] [[the VB program CASVB#number of iterations|link]] [[the MRCI program#maximum number of iterations|link]] |
| | * **MCSCF** [[the MCSCF program MULTI|link]] |
| | * **''MCSCF''** [[the MCSCF program MULTI#structure of the input|link]] [[energy gradients#MCSCF gradients (MCSCF)|link]] |
| | * **MCSCF hessian** [[the MCSCF program MULTI#MCSCF hessians|link]] |
| | * **''MEMORY''** [[program control#allocating dynamic memory (MEMORY)|link]] |
| | * **Memory allocation** [[general program structure#memory allocation|link]] |
| | * **''MERGE''** [[orbital merging|link]] |
| | * **''METHOD''** [[geometry optimization (OPTG)#selecting the optimization method (METHOD)|link]] |
| | * **Minimize** [[minimization of functions|link]] |
| | * **''MOLDEN''** [[molecular geometry#visualization of results using Molden|link]] |
| | * **''molpro''** [[running Molpro|link]] |
| | * **Molpro2000** [[recent changes#features that were new in MOLPRO2000|link]] |
| | * **Molpro2002** [[recent changes#new features of MOLPRO2002.6|link]] |
| | * **Molpro2006.1** [[recent changes#new features of MOLPRO2006.1|link]] |
| | * **Molpro2008.1** [[recent changes#new features of MOLPRO2008.1|link]] |
| | * **Molpro2009.1** [[recent changes#new features of MOLPRO2009.1|link]] |
| | * **Molpro2012.1** [[recent changes#new features of MOLPRO2012.1|link]] |
| | * **Molpro2015.1** [[recent changes#new features of MOLPRO2015.1|link]] |
| | * **Molpro2018.1** [[recent changes#new features of MOLPRO2018.1|link]] |
| | * **Molpro2019.2** [[recent changes#new features of MOLPRO2019.2|link]] |
| | * **Molpro98** [[recent changes#features that were new in MOLPRO2000|link]] |
| | * **molpro\_basis** [[basis input#the basis set library|link]] |
| | * **Molpro help** [[general program structure#molpro help|link]] |
| | * **''MOVE''** [[orbital merging#moving orbitals to the output set (MOVE)|link]] |
| | * **MP2** [[møller Plesset perturbation theory|link]] |
| | * **MP2C** [[symmetry-adapted intermolecular perturbation theory#MP2-coupled (MP2C)|link]] |
| | * **MP2 coupled** [[symmetry-adapted intermolecular perturbation theory#MP2-coupled (MP2C)|link]] |
| | * **MP2-F12** [[explicitly correlated methods|link]] |
| | * **MP2-R12** [[explicitly correlated methods|link]] |
| | * **MP3** [[møller Plesset perturbation theory|link]] |
| | * **MP4** [[møller Plesset perturbation theory|link]] |
| | * **MPP** [[running Molpro on parallel computers|link]] |
| | * **MPP systems** [[running Molpro on parallel computers|link]] |
| | * **MRCI** [[the MRCI program|link]] |
| | * **''MRCI''** [[the MRCI program|link]] |
| | * **MRCI-F12** [[explicitly correlated methods|link]] |
| | * **''MRCI-F12''** [[the MRCI program|link]] |
| | * **Mulliken analysis** [[properties and expectation values#mulliken population analysis|link]] |
| | * **''MULTI''** [[the MCSCF program MULTI#structure of the input|link]] |
| | * **multireference PT** [[the NEVPT2 program#general considerations|link]] |
| | * **''NACM''** [[the MCSCF program MULTI#Non-adiabatic coupling matrix elements for SA-MCSCF|link]] [[energy gradients#Non-adiabatic coupling matrix elements (NACM)|link]] |
| | * **NACME** [[the MCSCF program MULTI#Non-adiabatic coupling matrix elements for SA-MCSCF|link]] [[non adiabatic coupling matrix elements|link]] |
| | * **''NATORB''** [[møller Plesset perturbation theory#natural orbitals|link]] [[the closed shell CCSD program#natural orbitals|link]] [[the MCSCF program MULTI#natural orbitals|link]] [[the MRCI program#natural orbitals|link]] |
| | * **Natural Bond Orbital analysis** [[properties and expectation values#natural Bond Orbital Analysis|link]] |
| | * **''NBO''** [[orbital localization|link]] [[properties and expectation values#calling the Natural Bond Orbital analysis program (NBO)|link]] |
| | * **''NELEC''** [[general program structure#defining the wavefunction|link]] |
| | * **NEVPT2** [[the NEVPT2 program#general considerations|link]] |
| | * **NLDFT** [[the density functional program#nonlocal DFT (NLDFT)|link]] |
| | * **''NOCASPROJ''** [[the VB program CASVB#CASSCF-projected structure coefficients|link]] |
| | * **''NOCHECK''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]] |
| | * **''NOENEST''** [[the SCF program#sanity check on the energy|link]] |
| | * **''NOEXC''** [[the MRCI program#restriction of classes of excitations|link]] |
| | * **''NOEXTRA''** [[the MCSCF program MULTI#disabling the extra symmetry mechanism|link]] |
| | * **''NOGPRINT''** [[program control#global Print Options (GPRINT/NOGPRINT)|link]] |
| | * **''NOGRIDSAVE''** [[the density functional program#grid caching (GRIDSAVE, NOGRIDSAVE)|link]] |
| | * **''NOGRIDSYM''** [[the density functional program#grid symmetry (GRIDSYM,NOGRIDSYM)|link]] |
| | * **Non-adiabatic coupling** [[the MCSCF program MULTI#Non-adiabatic coupling matrix elements for SA-MCSCF|link]] [[non adiabatic coupling matrix elements|link]] [[quasi-diabatization|link]] |
| | * **''NONLINEAR''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] |
| | * **nonlocal DFT** [[the density functional program#nonlocal DFT (NLDFT)|link]] |
| | * **''NONUCLEAR''** [[properties and expectation values#omitting nuclear contributions (NONUCLEAR)|link]] |
| | * **''NOORDER''** [[orbital localization#no reordering (NOORDER)|link]] |
| | * **''NOPAIR''** [[the MRCI program#restriction of classes of excitations|link]] |
| | * **''NOSINGLE''** [[the MRCI program#restriction of classes of excitations|link]] |
| | * **''NOSYMPROJ''** [[the VB program CASVB#the SYMPROJ keyword|link]] |
| | * **''NUMERICAL''** [[energy gradients#numerical gradients|link]] [[geometry optimization (OPTG)#numerical gradients (NUMERICAL)|link]] |
| | * **Numerical gradients** [[energy gradients#numerical gradients|link]] |
| | * **''NUMHES''** [[geometry optimization (OPTG)#numerical Hessian (NUMHESS)|link]] |
| | * **''OCC''** [[general program structure#defining orbital subspaces|link]] [[the SCF program#defining the number of occupied orbitals in each symmetry|link]] [[orbital localization#defining the occupied space (OCC)|link]] [[the MCSCF program MULTI#occupied orbitals|link]] [[the MRCI program#occupied orbitals|link]] [[the full CI program#occupied orbitals|link]] |
| | * **ODCD** [[the closed shell CCSD program#distinguishable cluster, DCD|link]] |
| | * **OEP** [[the density functional program#exact exchange Kohn-Sham methods|link]] |
| | * **''OFFDIAG''** [[orbital localization#localization between groups (OFFDIAG)|link]] |
| | * **''OFFSET''** [[orbital merging#defining offsets in the output set (OFFSET)|link]] |
| | * **''OPEN''** [[the SCF program#specifying open-shell orbitals|link]] |
| | * **''OPTG''** [[geometry optimization (OPTG)|link]] |
| | * **''OPTIM''** [[the VB program CASVB#defining several optimizations|link]] |
| | * **''OPTION''** [[the MRCI program#miscellaneous options|link]] [[multireference Rayleigh Schrödinger perturbation theory#further options for CASPT2 and CASPT3|link]] [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]] |
| | * **OQVCCD** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]] |
| | * **OQVCCD(T)** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]] |
| | * **''ORB''** [[the VB program CASVB#orbital guess|link]] |
| | * **''ORBIT''** [[the full CI program#defining the orbitals|link]] |
| | * **''ORBITAL''** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]] [[the SCF program#saving the final orbitals|link]] [[orbital localization#defining reference orbitals (REFORB)|link]] [[the MCSCF program MULTI#saving the final orbitals|link]] [[the MRCI program#defining the orbitals|link]] [[energy gradients#defining the orbitals for SCF gradients (ORBITAL)|link]] [[properties and expectation values#orbital analysis (ORBITAL)|link]] [[orbital merging#defining the input orbitals (ORBITAL)|link]] |
| | * **orbital localization** [[orbital localization|link]] |
| | * **orbital manipulation** [[orbital merging|link]] |
| | * **orbitals** |
| | * **closed** |
| | * **CI** [[the MRCI program#Closed-shell orbitals|link]] |
| | * **MCSCF** [[the MCSCF program MULTI#Closed-shell orbitals|link]] |
| | * **closed shell** [[general program structure#defining orbital subspaces|link]] |
| | * **core** [[general program structure#defining orbital subspaces|link]] |
| | * **CI** [[the MRCI program#Frozen-core orbitals|link]] |
| | * **FCI** [[the full CI program#Frozen-core orbitals|link]] |
| | * **frozen** [[general program structure#defining orbital subspaces|link]] |
| | * **MCSCF** [[the MCSCF program MULTI#freezing orbitals|link]] |
| | * **internal** [[general program structure#defining orbital subspaces|link]] |
| | * **CI** [[the MRCI program#occupied orbitals|link]] |
| | * **occupied** [[general program structure#defining orbital subspaces|link]] |
| | * **CI** [[the MRCI program#occupied orbitals|link]] |
| | * **FCI** [[the full CI program#occupied orbitals|link]] |
| | * **MCSCF** [[the MCSCF program MULTI#occupied orbitals|link]] |
| | * **Orbitals** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]] |
| | * **orbital spaces** [[general program structure#defining orbital subspaces|link]] |
| | * **''ORBPERM''** [[the VB program CASVB#permuting orbitals|link]] |
| | * **''ORBPRINT''** [[the SCF program#print options|link]] [[the MCSCF program MULTI#print options|link]] |
| | * **''ORBREL''** [[the VB program CASVB#symmetry relations between orbitals|link]] |
| | * **''ORTH''** [[the SCF program#reorthonormalization of the orbitals|link]] [[the VB program CASVB#orthogonality constraints|link]] [[orbital merging#symmetric orthonormalization (ORTH)|link]] |
| | * **''ORTHCON''** [[the VB program CASVB#orthogonality constraints|link]] |
| | * **''PAIR''** [[the MRCI program#specifying correlation of orbital pairs|link]] |
| | * **''PAIRS''** [[the VB program CASVB#orthogonality constraints|link]] [[the MRCI program#specifying correlation of orbital pairs|link]] |
| | * **Parallel** [[running Molpro on parallel computers|link]] |
| | * **''PARAM''** [[the MRCI program#miscellaneous parameters|link]] |
| | * **PBC** [[periodic-boundary conditions|link]] |
| | * **Periodic boundary conditions** [[periodic-boundary conditions|link]] |
| | * **PES generators** [[PES generators|link]] |
| | * **''PESTRANS''** [[PES transformations#transformation of the coordinate system (PESTRANS)|link]] |
| | * **Plotting** [[molecular geometry#visualization of results using Molden|link]] |
| | * **''PLUGIN''** [[general program structure#plugins|link]] |
| | * **Plugins** [[general program structure#plugins|link]] |
| | * **Polarizabilities** [[møller Plesset perturbation theory#polarizabilities and second-order properties for MP2|link]] |
| | * **''POLARIZABILITY''** [[the SCF program#polarizabilities|link]] |
| | * **''POLY''** [[PES transformations#analytical representations (POLY)|link]] |
| | * **Polynomial representations** [[PES transformations#analytical representations (POLY)|link]] |
| | * **''POP''** [[properties and expectation values#calling the population analysis program (POP)|link]] |
| | * **population analysis** [[properties and expectation values#natural Bond Orbital Analysis|link]] |
| | * **''POTENTIAL''** [[the density functional program#Exchange-correlation potential (POTENTIAL)|link]] |
| | * **Potential energy surfaces** [[PES generators#POTENTIAL ENERGY SURFACES (SURF)|link]] |
| | * **''PRINT''** [[orbital localization#printing options (PRINT)|link]] [[the MCSCF program MULTI#print options|link]] [[the VB program CASVB#controlling the amount of output|link]] [[the MRCI program#print options|link]] [[the full CI program#printing options|link]] [[geometry optimization (OPTG)#printing options (PRINT)|link]] [[properties and expectation values#printing options|link]] [[orbital merging#printing options (PRINT)|link]] [[matrix operations#printing matrices (PRINT)|link]] |
| | * **''PROC''** [[program control#procedures (PROC/ENDPROC)|link]] |
| | * **Procedures** [[general program structure#default procedures|link]] [[program control#procedures (PROC/ENDPROC)|link]] |
| | * **program structure** [[general program structure|link]] |
| | * **''PROJECT''** [[the MRCI program#projected excited state calculations|link]] [[orbital merging#projecting orbitals (PROJECT)|link]] |
| | * **properties** [[properties and expectation values|link]] |
| | * **CI** [[the MRCI program#one electron properties|link]] |
| | * **MCSCF** [[the MCSCF program MULTI#calculating expectation values|link]] |
| | * **''PROPERTY''** [[properties and expectation values#calling the property program (PROPERTY)|link]] |
| | * **pseudopotential** [[effective core potentials|link]] |
| | * **''PSPACE''** [[the MCSCF program MULTI#selecting the primary configuration set|link]] [[the MRCI program#selecting the primary configuration set|link]] |
| | * **''PUNCH''** [[file handling#assigning punch files (PUNCH)|link]] |
| | * **''PUT''** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **QCI** [[the closed shell CCSD program#quadratic configuration interaction, QCI|link]] |
| | * **''QCI''** [[the MRCI program|link]] |
| | * **QM/MM** [[instantons#how to use the scripts|link]] |
| | * **''QUAD''** [[properties and expectation values#quadrupole fields (QUAD)|link]] |
| | * **''QUAD+''** [[properties and expectation values#quadrupole fields (QUAD)|link]] |
| | * **quadrupole field** [[properties and expectation values#quadrupole fields (QUAD)|link]] |
| | * **QVCCD** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]] |
| | * **''RADIAL''** [[the density functional program#radial integration grid (RADIAL)|link]] |
| | * **''RADIUS''** [[properties and expectation values#defining the radius of multipole sites (RADIUS)|link]] |
| | * **random-phase approximation** [[the density functional program#Random-phase approximation|link]] |
| | * **''RANGEHYBRID''** [[the density functional program#rangehybrid methods (RANGEHYBRID)|link]] |
| | * **Rates** [[instantons|link]] |
| | * **RCCSD** [[open-shell coupled cluster theories|link]] |
| | * **RDCSD** [[open-shell coupled cluster theories|link]] |
| | * **RDCSD-F12** [[explicitly correlated methods|link]] |
| | * **reaction path** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]] |
| | * **''READ''** [[the VB program CASVB#read orbitals or structure coefficients|link]] |
| | * **''READPUN''** [[general program structure#files|link]] |
| | * **''READVAR''** [[variables#reading variables from an external file|link]] |
| | * **records** [[general program structure#records|link]] |
| | * **''REF''** [[the MRCI program#additional reference symmetries|link]] |
| | * **References** [[references|link]] |
| | * **''REFSTATE''** [[the MRCI program#defining reference state numbers|link]] |
| | * **''REL''** [[properties and expectation values#relativistic corrections|link]] |
| | * **Relativistic corrections** [[properties and expectation values#relativistic corrections|link]] |
| | * **''RELAX''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOM|link]] |
| | * **''RESTART''** [[general program structure#restart|link]] [[program control#restarting a job (RESTART)|link]] |
| | * **''RESTRICT''** [[the MCSCF program MULTI#occupation restrictions|link]] [[the MRCI program#occupation restrictions|link]] |
| | * **''RHF''** [[the SCF program|link]] |
| | * **''RHF-SCF''** [[the SCF program|link]] |
| | * **RI-MP2** [[møller Plesset perturbation theory#Density-fitting MP2 (DF-MP2, RI-MP2)|link]] |
| | * **Ring polymers** [[instantons|link]] |
| | * **''RKS''** [[the density functional program|link]] |
| | * **''RKS-SCF''** [[the density functional program|link]] |
| | * **RMP2-F12** [[explicitly correlated methods|link]] |
| | * **''ROOT''** [[geometry optimization (OPTG)#transition state (saddle point) optimization (ROOT)|link]] |
| | * **''ROTATE''** [[the SCF program#rotating pairs of orbitals|link]] [[the MCSCF program MULTI#rotating pairs of initial orbitals|link]] [[orbital merging#rotating orbitals (ROTATE)|link]] |
| | * **''ROTATEA''** [[the SCF program#rotating pairs of orbitals|link]] |
| | * **RPA** [[the density functional program#Random-phase approximation|link]] |
| | * **RS2** [[multireference Rayleigh Schrödinger perturbation theory|link]] |
| | * **''RS2''** [[multireference Rayleigh Schrödinger perturbation theory|link]] |
| | * **''RS2C''** [[multireference Rayleigh Schrödinger perturbation theory|link]] |
| | * **RS3** [[multireference Rayleigh Schrödinger perturbation theory|link]] |
| | * **''RS3''** [[multireference Rayleigh Schrödinger perturbation theory|link]] |
| | * **Running {Molpro}** [[running Molpro|link]] |
| | * **''SADDLE''** [[the VB program CASVB#Saddle-point optimization|link]] |
| | * **''SAMC''** [[energy gradients#State-averaged MCSCF gradients with Cadpac|link]] |
| | * **SAPT** [[symmetry-adapted intermolecular perturbation theory|link]] |
| | * **''SAVE''** [[the SCF program#saving the final orbitals|link]] [[the closed shell CCSD program#saving the wavefunction|link]] [[orbital localization#saving the localized orbitals (SAVE)|link]] [[the MCSCF program MULTI#saving the CI vectors and information for a gradient calculation|link]] [[the VB program CASVB#saving the VB wavefunction|link]] [[the MRCI program#saving the wavefunction|link]] [[orbital merging#saving the merged orbitals|link]] |
| | * **''SCALE''** [[energy gradients#scaling gradients (SCALE)|link]] |
| | * **SCF** [[the SCF program|link]] |
| | * **''SCHMIDT''** [[orbital merging#schmidt orthonormalization (SCHMIDT)|link]] |
| | * **''SCORR''** [[the VB program CASVB#spin correlation analysis|link]] |
| | * **SCS-MP2** [[møller Plesset perturbation theory#Spin-component scaled MP2 (SCS-MP2)|link]] |
| | * **''SECOND-ORDER''** [[the MCSCF program MULTI#Second-order MCSCF|link]] |
| | * **''SELECT''** [[the MCSCF program MULTI#selecting configurations|link]] [[the MRCI program#selecting configurations|link]] |
| | * **''SERVICE''** [[the VB program CASVB#service mode|link]] |
| | * **''SET''** [[variables#setting variables|link]] |
| | * **''SHIFT''** [[the SCF program#level shifts|link]] [[the MRCI program#level shifts|link]] |
| | * **''SHOW''** [[variables#the SHOW command|link]] |
| | * **''SO''** [[the MCSCF program MULTI#Second-order MCSCF|link]] |
| | * **sorted integrals** [[integration#sorted integrals|link]] |
| | * **''SO-SCI''** [[the MCSCF program MULTI#combined first- and second-order optimization (default)|link]] |
| | * **''SPECIAL''** [[the VB program CASVB#service mode|link]] |
| | * **Special Variables** [[variables#special variables|link]] |
| | * **''SPIN''** [[general program structure#defining the wavefunction|link]] |
| | * **''SPINBASIS''** [[the VB program CASVB#selecting the spin basis|link]] |
| | * **''START''** [[the SCF program#initial orbital guess|link]] [[the closed shell CCSD program#starting wavefunction|link]] [[the MCSCF program MULTI#defining the starting orbitals|link]] [[the VB program CASVB#service mode|link]] [[the MRCI program#starting wavefunction|link]] |
| | * **''STATE''** [[the MCSCF program MULTI#defining the number of states in the present symmetry|link]] [[the MRCI program#defining state numbers|link]] [[the full CI program#excited states|link]] |
| | * **''STATUS''** [[program control#checking the program status (STATUS)|link]] |
| | * **''STEP''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] [[geometry optimization (OPTG)#setting a maximum step size (STEP)|link]] |
| | * **String variables** [[variables#string variables|link]] |
| | * **''STRONG''** [[the VB program CASVB#orthogonality constraints|link]] |
| | * **''STRUC''** [[the VB program CASVB#guess for structure coefficients|link]] |
| | * **Summary of keywords** [[general program structure#summary of keywords known to the controlling program|link]] |
| | * **''SUPER-CI''** [[the MCSCF program MULTI#Super-CI|link]] |
| | * **''SURF''** [[PES generators#POTENTIAL ENERGY SURFACES (SURF)|link]] |
| | * **''SYM''** [[the SCF program#using additional point-group symmetry|link]] |
| | * **''SYMELM''** [[the VB program CASVB#symmetry operations|link]] |
| | * **symmetry** [[molecular geometry#symmetry specification|link]] |
| | * **additional** |
| | * **MCSCF** [[the MCSCF program MULTI#disabling the extra symmetry mechanism|link]] |
| | * **SCF** [[the SCF program#using additional point-group symmetry|link]] |
| | * **Integral program** [[general program structure#symmetry|link]] |
| | * **WF card** [[general program structure#defining the wavefunction|link]] |
| | * **''SYMPROJ''** [[the VB program CASVB#the SYMPROJ keyword|link]] |
| | * **System variables** [[variables#system variables|link]] |
| | * **''TABLE''** [[tables and plotting#tables|link]] |
| | * **Tables** [[tables and plotting#tables|link]] |
| | * **TDDFT** [[Time-dependent density functional theory|link]] |
| | * **TDHF** [[the TDHF and TDKS programs|link]] |
| | * **TDKS** [[the TDHF and TDKS programs|link]] |
| | * **''THERMO''** [[harmonic vibrational frequencies (FREQUENCIES)#thermodynamical properties (THERMO)|link]] |
| | * **The VCI Program** [[vibration correlation programs#the VCI program (VCI)|link]] |
| | * **The vibrational MP2 program** [[vibration correlation programs#the vibrational MP2 program(VMP2)|link]] |
| | * **The vibrational multi-reference CI program** [[vibration correlation programs#the vibrational multi-reference CI program (VMRCI)|link]] |
| | * **The VIBSTATE Program** [[vibrational SCF programs#the VIBSTATE program (VIBSTATE)|link]] |
| | * **The VMCSCF Program** [[vibrational SCF programs#the VMCSCF program (VMCSCF)|link]] |
| | * **The VSCF Program** [[vibrational SCF programs#the VSCF program (VSCF)|link]] |
| | * **''THR''** [[the full CI program#convergence threshold|link]] |
| | * **''THRESH''** [[the closed shell CCSD program|link]] [[orbital localization#localization thresholds (THRESH)|link]] [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] [[the MRCI program#miscellaneous thresholds|link]] |
| | * **time-dependent density-functional theory** [[the density functional program#Time-dependent density functional theory|link]] |
| | * **''TRAN''** [[the MCSCF program MULTI#matrix elements over one-electron operators|link]] |
| | * **''TRAN2''** [[the MCSCF program MULTI#matrix elements over two-electron operators|link]] |
| | * **''TRANH''** [[the MRCI program#transition matrix element options|link]] |
| | * **''TRANS''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOM|link]] [[the VB program CASVB#the TRANS keyword|link]] [[the MRCI program#transition moment calculations|link]] |
| | * **Transformation of the coordinate system** [[PES transformations#transformation of the coordinate system (PESTRANS)|link]] |
| | * **''TRNINT''** [[the MCSCF program MULTI#saving transformed integrals|link]] |
| | * **''TRUST''** [[geometry optimization (OPTG)#redefining the trust ratio (TRUST)|link]] |
| | * **Tunnelling splittings** [[instantons|link]] |
| | * **''UC-AH''** [[the MCSCF program MULTI#UC-AH|link]] |
| | * **UCCSD** [[open-shell coupled cluster theories|link]] |
| | * **UCCSD-F12** [[explicitly correlated methods|link]] |
| | * **UDCSD** [[open-shell coupled cluster theories|link]] |
| | * **UDCSD-F12** [[explicitly correlated methods|link]] |
| | * **''UHF''** [[the SCF program|link]] |
| | * **''UHF-SCF''** [[the SCF program|link]] |
| | * **''UKS''** [[the density functional program|link]] |
| | * **''UKS-SCF''** [[the density functional program|link]] |
| | * **''UNCOMPRESS''** [[integration#sorted integrals|link]] |
| | * **''UPDATE''** [[geometry optimization (OPTG)#hessian update (UPDATE)|link]] |
| | * **''VARIABLE''** [[geometry optimization (OPTG)#optimizing energy variables (VARIABLE)|link]] [[harmonic vibrational frequencies (FREQUENCIES)#numerical hessian using energy variables (VARIABLE)|link]] |
| | * **variables** [[variables|link]] |
| | * **Indexed** [[variables#indexed Variables (Vectors)|link]] |
| | * **Introduction** [[definition of Molpro input language#variables|link]] |
| | * **Setting** [[variables#setting variables|link]] |
| | * **Special** [[variables#special variables|link]] |
| | * **String** [[variables#string variables|link]] |
| | * **System** [[variables#system variables|link]] |
| | * **''VB''** [[the MCSCF program MULTI#optimizing valence bond wavefunctions|link]] |
| | * **VB** [[the VB program CASVB|link]] |
| | * **''VBDUMP''** [[the MCSCF program MULTI#saving wavefunction information for CASVB|link]] [[the VB program CASVB#the VBDUMP directive|link]] |
| | * **''VBWEIGHTS''** [[the VB program CASVB#printing weights of the valence bond structures|link]] |
| | * **''VCI''** [[vibration correlation programs#the VCI program (VCI)|link]] |
| | * **Vector operations** [[variables#vector operations|link]] |
| | * **''VGRID''** [[PES transformations#grid to grid transformations (VGRID)|link]] |
| | * **vibrational frequencies** [[harmonic vibrational frequencies (FREQUENCIES)|link]] |
| | * **Vibrational SCF programs** [[vibrational SCF programs|link]] |
| | * **Vibration correlation programs** [[vibration correlation programs|link]] |
| | * **''VIBSTATE''** [[vibrational SCF programs#the VIBSTATE program (VIBSTATE)|link]] |
| | * **''VMCSCF''** [[vibrational SCF programs#the VMCSCF program (VMCSCF)|link]] |
| | * **''VMP2''** [[vibration correlation programs#the vibrational MP2 program(VMP2)|link]] |
| | * **''VMRCI''** [[vibration correlation programs#the vibrational multi-reference CI program (VMRCI)|link]] |
| | * **''VORONOI''** [[the density functional program#atom partitioning of integration grid (VORONOI)|link]] |
| | * **''VPT2''** [[vibrational perturbation theory (VPT2)|link]] |
| | * **''VSCF''** [[vibrational SCF programs#the VSCF program (VSCF)|link]] |
| | * **wavefunction definition** [[general program structure#defining the wavefunction|link]] |
| | * **''WEIGHT''** [[the MCSCF program MULTI#specifying weights in state-averaged calculations|link]] |
| | * **''WF''** [[general program structure#defining the wavefunction|link]] [[the SCF program#defining the wavefunction|link]] [[the MCSCF program MULTI#defining the state symmetry|link]] [[the MRCI program#defining the state symmetry|link]] [[the full CI program#defining the state symmetry|link]] |
| | * **''WMK''** [[the MCSCF program MULTI#new implementation of the WMK method (default)|link]] |
| | * **''WMK_OLD''** [[the MCSCF program MULTI#old implementation of the WMK method|link]] |
| | * **''WRITE''** [[the VB program CASVB#service mode|link]] |
| | * **''XSURF''** [[PES generators#EXTENDED PES GENERATOR (XSURF)|link]] |
| | * **XYZ** [[molecular geometry#writing files for postprocessing(PUT)|link]] |
| | * **''ZMAT''** [[molecular geometry#Z-matrix input|link]] |
| | * **Z-matrix** [[molecular geometry#Z-matrix input|link]] |
| |