Users Manual

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MOLPRO

Users Manual

Version 2012.1

H.-J. Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Federal Republic of Germany

P. J. Knowles
School of Chemistry
Cardiff University
Main Building, Park Place, Cardiff CF10 3AT
United Kingdom

Introduction to MOLPRO
MOLPRO on the WWW
References
Contents
1 HOW TO READ THIS MANUAL
2 RUNNING MOLPRO
3 DEFINITION OF MOLPRO INPUT LANGUAGE
4 GENERAL PROGRAM STRUCTURE
5 INTRODUCTORY EXAMPLES
6 PROGRAM CONTROL
7 FILE HANDLING
8 VARIABLES
9 TABLES AND PLOTTING
10 MOLECULAR GEOMETRY
11 BASIS INPUT
12 EFFECTIVE CORE POTENTIALS
13 CORE POLARIZATION POTENTIALS
14 INTEGRATION
15 DENSITY FITTING
16 THE SCF PROGRAM
17 THE DENSITY FUNCTIONAL PROGRAM
18 ORBITAL LOCALIZATION
19 THE MCSCF PROGRAM MULTI
20 THE CI PROGRAM
21 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY
22 NEVPT2 calculations
23 MØLLER PLESSET PERTURBATION THEORY
24 THE CLOSED SHELL CCSD PROGRAM
25 EXCITED STATES WITH EQUATION-OF-MOTION CCSD (EOM-CCSD)
26 OPEN-SHELL COUPLED CLUSTER THEORIES
27 The MRCC program of M. Kallay (MRCC)
28 The FCIQMC program (FCIQMC)
29 The DMRG program of the Chan group (BLOCK)
30 AB INITIO MULTIPLE SPAWNING DYNAMICS
31 SMILES
32 LOCAL CORRELATION TREATMENTS
33 LOCAL METHODS FOR EXCITED STATES
34 EXPLICITLY CORRELATED METHODS
35 THE FULL CI PROGRAM
36 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY
37 PROPERTIES AND EXPECTATION VALUES
38 RELATIVISTIC CORRECTIONS
39 DIABATIC ORBITALS
40 NON ADIABATIC COUPLING MATRIX ELEMENTS
41 QUASI-DIABATIZATION
42 THE VB PROGRAM CASVB
43 SPIN-ORBIT-COUPLING
44 ENERGY GRADIENTS
45 GEOMETRY OPTIMIZATION (OPTG)
46 VIBRATIONAL FREQUENCIES (FREQUENCIES)
47 CHEMICAL SHIELDINGS OF MOLECULES
48 MINIMIZATION OF FUNCTIONS
49 INSTANTONS
50 BASIS SET EXTRAPOLATION
51 POTENTIAL ENERGY SURFACES (SURF)
52 POLYNOMIAL REPRESENTATIONS (POLY)
53 THE VSCF PROGRAM (VSCF)
54 THE VCI PROGRAM (VCI)
55 VIBRATIONAL MP2 (VMP2)
56 THE COSMO MODEL
57 QM/MM INTERFACES
58 PERIODIC-BOUNDARY CONDITIONS
59 MANY-BODY EXPANSION
60 THE TDHF AND TDKS PROGRAMS
61 ORBITAL MERGING
62 MATRIX OPERATIONS
A. Installation Guide
B. Recent Changes
C. Density functional descriptions
D. License information
Index

molpro@molpro.net 2013-05-24