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1 Introduction to MOLPRO
MOLPRO
User's Manual
Version 2006.1
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
(Copyright ©2006 University College Cardiff Consultants Limited)
1 Introduction to MOLPRO
2 MOLPRO on the WWW
3 Release Notes
4 References
Contents
5 HOW TO READ THIS MANUAL
6 RUNNING MOLPRO
7 DEFINITION OF MOLPRO INPUT LANGUAGE
8 GENERAL PROGRAM STRUCTURE
9 INTRODUCTORY EXAMPLES
10 PROGRAM CONTROL
11 FILE HANDLING
12 VARIABLES
13 TABLES AND PLOTTING
14 INTEGRAL-DIRECT CALCULATIONS (
GDIRECT
)
15 DENSITY FITTING
16 GEOMETRY SPECIFICATION AND INTEGRATION
17 BASIS INPUT
18 EFFECTIVE CORE POTENTIALS
19 CORE POLARIZATION POTENTIALS
20 RELATIVISTIC CORRECTIONS
21 THE SCF PROGRAM
22 THE DENSITY FUNCTIONAL PROGRAM
23 ORBITAL LOCALIZATION
24 THE MCSCF PROGRAM MULTI
25 THE CI PROGRAM
26 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY
27 MØLLER PLESSET PERTURBATION THEORY
28 THE CLOSED SHELL CCSD PROGRAM
29 EXCITED STATES WITH EQUATION-OF-MOTION CCSD (EOM-CCSD)
30 OPEN-SHELL COUPLED CLUSTER THEORIES
31 The MRCC program of M. Kallay (
MRCC
)
32 LOCAL CORRELATION TREATMENTS
33 EXPLICITLY CORRELATED METHODS
34 THE FULL CI PROGRAM
35 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY
36 PROPERTIES AND EXPECTATION VALUES
37 DIABATIC ORBITALS
38 NON ADIABATIC COUPLING MATRIX ELEMENTS
39 QUASI-DIABATIZATION
40 THE VB PROGRAM CASVB
41 SPIN-ORBIT-COUPLING
42 ENERGY GRADIENTS
43 GEOMETRY OPTIMIZATION (OPTG)
44 VIBRATIONAL FREQUENCIES (
FREQUENCIES
)
45 THE COSMO MODEL
46 ORBITAL MERGING
47 MATRIX OPERATIONS
Bibliography
A. Installation of MOLPRO
B. Recent Changes
C. Density functional descriptions
Index
molpro@molpro.net
Oct 10, 2007