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table_of_contents [2021/07/28 10:21] rauhuterforttable_of_contents [2024/02/28 10:25] (current) – external edit 127.0.0.1
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 +====== Table of Contents ======
 +
 +  * [[Introduction to Molpro]]
 +  * [[Molpro on the www]]
 +  * [[References]]
 +  * [[Installation guide]]
 +  * [[Recent changes]]
 +  * [[https://www.molpro.net/info/basis.php|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]]
 +  - [[Periodic-boundary conditions]]
 +  - [[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]]