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Introduction to MOLPRO
Contents
Index
M
OLPRO
Users Manual
Version 2009.1
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 34
(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 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 EXPLICITLY CORRELATED METHODS
31 THE FULL CI PROGRAM
32 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY
33 PROPERTIES AND EXPECTATION VALUES
34 RELATIVISTIC CORRECTIONS
35 DIABATIC ORBITALS
36 NON ADIABATIC COUPLING MATRIX ELEMENTS
37 QUASI-DIABATIZATION
38 THE VB PROGRAM CASVB
39 SPIN-ORBIT-COUPLING
40 ENERGY GRADIENTS
41 GEOMETRY OPTIMIZATION (OPTG)
42 VIBRATIONAL FREQUENCIES (
FREQUENCIES
)
43 MINIMIZATION OF FUNCTIONS
44 BASIS SET EXTRAPOLATION
45 POTENTIAL ENERGY SURFACES (
SURF
)
46 THE VSCF PROGRAM (
VSCF
)
47 THE VCI PROGRAM (
VCI
)
48 THE COSMO MODEL
49 QM/MM INTERFACES
50 ORBITAL MERGING
51 MATRIX OPERATIONS
Bibliography
A. Installation Guide
B. Recent Changes
C. Density functional descriptions
Index
molpro@molpro.net 2010-07-28
