Index

--- link link
*** link
2nd Order Vibrational Perturbation Theory link
ACCURACY link link
ACPF link
ACTIVE link
ADD link link link link
AIMS link
ALTERN link
ANGULAR link
AOINT link
AQCC link
arrays link
ASYMP link
Atomic mass link
AVAS link
basis
- cartesian link
- spherical harmonic link
BASIS link
basis set link
- contraction link
- even tempered link
- individual atoms link
- primitive link
BCCD link
BDCD link
BMAT link
BQVCCD link
BQVCCD(T) link
BRUECKNER link
CAHF link
CANONICAL link
CANORB link
CAS-CI link
CASPROJ link
CASPT2-F12 link
CASSCF link link
CASVB link
CCSD link
CCSD link link
CCSD-F12 link
CCSD(T) link
CEPA link
CHARGE link
CHECK link link
CI link
CI link
CIGUESS link
CI-PRO link
CIREC link
CIS link
CIS link
CISD link
CISD link
CIWEIGHTS link
CLEAR link
CLEARALL link
CLOSED link link link link
Cluster correction link
COEFFS link
, (comma) link
! (comments in input) link
COMPRESS link
CON link link link
CONFIG link
CONICAL link
COORD link
coordinates link
- B-matrix link
- cartesian link
- natural internal link
- Z-Matrix link
COPT link
CORE link link link link
COSMO link
COUNTERPOISE link
counterpoise calculation
- automatic link
COUPLED link
Cowan-Griffin link
CPHF link
CPMCSCF link
CPP link
CPROP link
CRD link
CRIT link
CUBE link
CUT link
Darwin link
DATA link link
Databases link
Davidson correction link
DCSD link
DCSD-F12 link
DDR link
Default procedures link
DELETE link link
DELOCAL link
DELSTRUC link
DEMC link
DENSITY link link link link
Density fitting link
Density matrices link
DF-LMP2 link
DF-MP2 link
DF-MP2-F12 link
DF-RKS link
DF-RMP2-F12 link
DFT link
DFTBLOCK link
TDDFT link
DFTDUMP link
DFT Embedding link
DFTFACTOR link
DFTTHRESH link
DF-UKS link
DH link
Diabatization link
Difference gradients link
DIIS link link
DIP link
DIP+ link
dipole field link
DIRECT link link
DISPCORR link
dispersion correction link
distributed multipole analysis link
DM link link link link
DMA link
DO link
DO loops link
DONT link
dual basis sets link
DUMMY link
DUMMY-ATOM link
DUMP link
Dynamics link
ECP link
ECP
- library link
effective core potential link
Electronic-vibrational spectra link
ELSEIF link
ENDDO link
ENDIF link
; (end of input record) link
ENDZ link
EOM link link
EOM-CCSD link
EOMPAR link
EOMPRINT link
ERASE link
EVSPEC link
Examples link
EXCHANGE link
EXPEC link link link link link link link
EXPEC2 link
Expectation values link link link link
Explicit correlation link
Explicitly correlated methods link
Expressions link
Extended PES generator link
EXTRA link
extrapolate link
EXX link
FCI link
FCON link
FIELD link
FIELD+ link
FILE link
Files link
FIRST-ORDER link
FIXORB link
FIXSTRUC link
FMS link
FO link
FOCK link link
FORCE link
fractional orbital occupation link
Franck-Condon calculations link
Franck-Condon factors link
FREEZE link
FREQUENCIES link
frequencies link
- energy variables link
FROZEN link link
FULL link
Full CI link
G1 link
Gaussian link
GDIRECT link
GENERAL link
geometry link
GEOMETRY link
- Geometry files link
- Writing CRD files link
- Writing Gaussian input link
- Writing MOLDEN input link
- Writing XMol files link
- XYZ input link
- Z-matrix link
geometry optimization link
- automatic link
- conical intersection link
- convergence criteria link
- counterpoise correction link
- DIIS method link
- energy variables link
- F12 methods with CABS singles correction link
- quadratic steepest descent method link
- rational function method link
- saddle point link
- transition state link
GEXPEC link
GOTO link
GPARAM link
GPRINT link
gradients link link
GRADTYP link
GRID link
GRIDGRAD link
GRIDPRINT link
GRIDSAVE link
GRIDSYM link
GRIDTHRESH link
Grid to grid transformations link
GROUP link link
GTHRESH link
GUESS link
HAMILTONIAN link
Help link
HESS link
HESS\_EIG link
HESSELEM link
HESSIAN link
hessian link
- elements link
- model link
- numerical link
HESSIAN link
HF link
HF-SCF link
Hints link
ibba link
IF link
IF blocks link
Imported hamiltonian link
INACTIVE link
INCLUDE link link
Indexed Variables link
INDIVIDUAL link
INIT link
input format link
input structure link
INSTANTON link
Integral-direct link
integrals link
INTOPT link
Intrinsic functions link
intrinsic reaction coordinate link
Introductory examples link
IPOL link
IPRINT link
IRC link
IRREPS link
Isotope mass link
Keywords link
KS link
ksrpa link
KS-SCF link
LABEL link
LATTICE link
LCC2 link
LCCSD link
LDCSD link
LDF-HF link
LHF link
libmol link
LIBMOL link
library link
LIMIT link
LINEAR link
LINESEARCH link
LMP2 link
LOCAL link
Local correlation link
Local Hartree-Fock link
LOCALI link
Localization space link
LOCAO link
LOCORB link
loops link
LQUANT link
LT-DF-LCC2 link
Macros in string variables link
MASS link
Mass-velocity link
Matrix operations link
MATROP link
MAXDAV link
MAXITER link link link link
MCSCF link
MCSCF link link
MCSCF hessian link
MEMORY link
Memory allocation link
MERGE link
METHOD link
Minimize link
MOLDEN link
molpro link
Molpro2000 link
Molpro2002 link
Molpro2006.1 link
Molpro2008.1 link
Molpro2009.1 link
Molpro2012.1 link
Molpro2015.1 link
Molpro2018.1 link
Molpro2019.2 link
Molpro98 link
molpro\_basis link
Molpro help link
MOVE link
MP2 link
MP2C link
MP2 coupled link
MP2-F12 link
MP2-R12 link
MP3 link
MP4 link
MPP link
MPP systems link
MRCI link
MRCI link
MRCI-F12 link
MRCI-F12 link
Mulliken analysis link
MULTI link
multireference PT link
NACM link link
NACME link link
NATORB link link link link
Natural Bond Orbital analysis link
NBO link link
NELEC link
NEVPT2 link
NLDFT link
NOCASPROJ link
NOCHECK link link
NOENEST link
NOEXC link
NOEXTRA link
NOGPRINT link
NOGRIDSAVE link
NOGRIDSYM link
Non-adiabatic coupling link link link
NONLINEAR link
nonlocal DFT link
NONUCLEAR link
NOORDER link
NOPAIR link
NOSINGLE link
NOSYMPROJ link
NUMERICAL link link
Numerical gradients link
NUMHES link
OCC link link link link link link
ODCD link
OEP link
OFFDIAG link
OFFSET link
OPEN link
OPTG link
OPTIM link
OPTION link link link
OQVCCD link
OQVCCD(T) link
ORB link
ORBIT link
ORBITAL link link link link link link link link
orbital localization link
orbital manipulation link
orbitals
- closed
  - CI link
  - MCSCF link
- closed shell link
- core link
  - CI link
  - FCI link
- frozen link
  - MCSCF link
- internal link
  - CI link
- occupied link
  - CI link
  - FCI link
  - MCSCF link
Orbitals link
orbital spaces link
ORBPERM link
ORBPRINT link link
ORBREL link
ORTH link link link
ORTHCON link
PAIR link
PAIRS link link
Parallel link
PARAM link
PES generators link
PESTRANS link
Plotting link
PLUGIN link
Plugins link
Polarizabilities link
POLARIZABILITY link
POLY link
Polynomial representations link
POP link
population analysis link
POTENTIAL link
Potential energy surfaces link
PRINT link link link link link link link link link
PROC link
Procedures link link
program structure link
PROJECT link link
properties link
- CI link
- MCSCF link
PROPERTY link
pseudopotential link
PSPACE link link
PUNCH link
PUT link
QCI link
QCI link
QM/MM link
QUAD link
QUAD+ link
quadrupole field link
QVCCD link
RADIAL link
RADIUS link
random-phase approximation link
RANGEHYBRID link
Rates link
RCCSD link
RDCSD link
RDCSD-F12 link
reaction path link
READ link
READPUN link
READVAR link
records link
REF link
References link
REFSTATE link
REL link
Relativistic corrections link
RELAX link
RESTART link link
RESTRICT link link
RHF link
RHF-SCF link
RI-MP2 link
Ring polymers link
RKS link
RKS-SCF link
RMP2-F12 link
ROOT link
ROTATE link link link
ROTATEA link
RPA link
RS2 link
RS2 link
RS2C link
RS3 link
RS3 link
Running {Molpro} link
SADDLE link
SAMC link
SAPT link
SAVE link link link link link link link
SCALE link
SCF link
SCHMIDT link
SCORR link
SCS-MP2 link
SECOND-ORDER link
SELECT link link
SERVICE link
SET link
SHIFT link link
SHOW link
SO link
sorted integrals link
SO-SCI link
SPECIAL link
Special Variables link
SPIN link
SPINBASIS link
START link link link link link
STATE link link link
STATUS link
STEP link link
String variables link
STRONG link
STRUC link
Summary of keywords link
SUPER-CI link
SURF link
SYM link
SYMELM link
symmetry link
- additional
  - MCSCF link
  - SCF link
- Integral program link
- WF card link
SYMPROJ link
System variables link
TABLE link
Tables link
TDDFT link
TDHF link
TDKS link
THERMO link
The VCI Program link
The vibrational MP2 program link
The vibrational multi-reference CI program link
The VIBSTATE Program link
The VMCSCF Program link
The VSCF Program link
THR link
THRESH link link link link
time-dependent density-functional theory link
TRAN link
TRAN2 link
TRANH link
TRANS link link link
Transformation of the coordinate system link
TRNINT link
TRUST link
Tunnelling splittings link
UC-AH link
UCCSD link
UCCSD-F12 link
UDCSD link
UDCSD-F12 link
UHF link
UHF-SCF link
UKS link
UKS-SCF link
UNCOMPRESS link
UPDATE link
VARIABLE link link
variables link
- Indexed link
- Introduction link
- Setting link
- Special link
- String link
- System link
VB link
VB link
VBDUMP link link
VBWEIGHTS link
VCI link
Vector operations link
VGRID link
vibrational frequencies link
Vibrational SCF programs link
Vibration correlation programs link
VIBSTATE link
VMCSCF link
VMP2 link
VMRCI link
VORONOI link
VPT2 link
VSCF link
wavefunction definition link
WEIGHT link
WF link link link link link
WMK link
WMK_OLD link
WRITE link
XSURF link
XYZ link
ZMAT link
Z-matrix link