Show pagesourceOld revisionsBacklinksBack to top Table of Contents Introduction to Molpro Molpro on the www References Installation guide Recent changes Basis Library Quickstart How to read this manual Running Molpro Running Molpro on parallel computers gmolpro graphical user interface Definition of Molpro input language General program structure Introductory examples General hints - frequently asked questions Program control File handling Variables Tables and plotting Molecular geometry Basis input Effective core potentials Core polarization potentials Integration Density fitting The SCF program The density functional program Time-dependent density functional theory Møller Plesset perturbation theory The closed shell CCSD program Excited states with equation-of-motion CCSD (EOM-CCSD) Open-shell coupled cluster theories Explicitly correlated methods Orbital localization Intrinsic basis bonding analysis (IAO/IBO) Local correlation methods with pair natural orbitals (PNOs) Multireference local correlation methods (PNO-CASPT2) PAO-based local correlation treatments Local methods for excited states The MCSCF program MULTI The VB program CASVB The NEVPT2 program Automated construction of atomic valence active spaces The MRCI program Multireference Rayleigh Schrödinger perturbation theory Internally contracted multireference coupled-cluster theory The MRCC program of M. Kallay (MRCC) The full CI program Energy gradients Geometry optimization (OPTG) Harmonic vibrational frequencies (FREQUENCIES) PES generators PES transformations Vibrational SCF programs Vibration correlation programs Processing of rovibrational line lists (DAT2GR) Vibrational perturbation theory (VPT2) Franck-Condon calculations Properties and expectation values Relativistic corrections Spin-orbit-coupling Basis set extrapolation The COSMO model Dump density or orbital values (CUBE) Non adiabatic coupling matrix elements Quasi-diabatization Ab initio multiple spawning dynamics SMILES Symmetry-adapted intermolecular perturbation theory Kohn-Sham random-phase approximation Chemical shieldings, magnetizability, and rotational g-tensor Minimization of functions Nuclear-electronic orbital method Instantons QM/MM interfaces Projection-based WF-in-DFT embedding Region The TDHF and TDKS programs Orbital merging Matrix operations Post-processing of output and databases Physical constants Density functional descriptions License information Index