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Introduction to MOLPRO
M
OLPRO
User's Manual
Version 2008.1
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
Patchlevel 5
(Copyright ©2008 University College Cardiff Consultants Limited)
Introduction to MOLPRO
MOLPRO on the WWW
References
Contents
1 HOW TO READ THIS MANUAL
2 RUNNING M
OLPRO
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 INTEGRAL-DIRECT CALCULATIONS (
GDIRECT
)
11 DENSITY FITTING
12 GEOMETRY SPECIFICATION AND INTEGRATION
13 BASIS INPUT
14 EFFECTIVE CORE POTENTIALS
15 CORE POLARIZATION POTENTIALS
16 RELATIVISTIC CORRECTIONS
17 THE SCF PROGRAM
18 THE DENSITY FUNCTIONAL PROGRAM
19 ORBITAL LOCALIZATION
20 THE MCSCF PROGRAM MULTI
21 THE CI PROGRAM
22 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY
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 EXPLICITLY CORRELATED METHODS
31 THE FULL CI PROGRAM
32 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY
33 PROPERTIES AND EXPECTATION VALUES
34 DIABATIC ORBITALS
35 NON ADIABATIC COUPLING MATRIX ELEMENTS
36 QUASI-DIABATIZATION
37 THE VB PROGRAM CASVB
38 SPIN-ORBIT-COUPLING
39 ENERGY GRADIENTS
40 GEOMETRY OPTIMIZATION (OPTG)
41 VIBRATIONAL FREQUENCIES (
FREQUENCIES
)
42 MINIMIZATION OF FUNCTIONS
43 POTENTIAL ENERGY SURFACES (
SURF
)
44 THE VSCF PROGRAM (
VSCF
)
45 THE VCI PROGRAM (
VCI
)
46 THE COSMO MODEL
47 QM/MM INTERFACES
48 ORBITAL MERGING
49 MATRIX OPERATIONS
Bibliography
A. Installation Guide
B. Recent Changes
C. Density functional descriptions
Index
molpro@molpro.net
Sep 24, 2008
