Users Manual

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MOLPRO

Users Manual

Version 2010.1

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 SMILES
29 LOCAL CORRELATION TREATMENTS
30 LOCAL METHODS FOR EXCITED STATES
31 EXPLICITLY CORRELATED METHODS
32 THE FULL CI PROGRAM
33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY
34 PROPERTIES AND EXPECTATION VALUES
35 RELATIVISTIC CORRECTIONS
36 DIABATIC ORBITALS
37 NON ADIABATIC COUPLING MATRIX ELEMENTS
38 QUASI-DIABATIZATION
39 THE VB PROGRAM CASVB
40 SPIN-ORBIT-COUPLING
41 ENERGY GRADIENTS
42 GEOMETRY OPTIMIZATION (OPTG)
43 VIBRATIONAL FREQUENCIES (FREQUENCIES)
44 MAGNETIC PROPERTIES OF MOLECULES
45 MINIMIZATION OF FUNCTIONS
46 BASIS SET EXTRAPOLATION
47 POTENTIAL ENERGY SURFACES (SURF)
48 POLYNOMIAL REPRESENTATIONS (POLY)
49 THE VSCF PROGRAM (VSCF)
50 THE VCI PROGRAM (VCI)
51 VIBRATIONAL MP2 (VMP2)
52 THE COSMO MODEL
53 QM/MM INTERFACES
54 THE TDHF AND TDKS PROGRAMS
55 ORBITAL MERGING
56 MATRIX OPERATIONS
A. Installation Guide
B. Recent Changes
C. Density functional descriptions
D. License information
Index

molpro@molpro.net 2012-02-05