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1 Introduction to MOLPRO
MOLPRO
User's Manual
Version 2002.7
H.-J. Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Federal Republic of Germany
P. J. Knowles
School of Chemical Sciences
University of Birmingham
Edgbaston, Birmingham, B15 2TT
United Kingdom
(Copyright ©2003 University of Birmingham)
1 Introduction to MOLPRO
2 MOLPRO on the WWW
3 Release Notes
4 References
Contents
5 HOW TO READ THIS MANUAL
6 GENERAL PROGRAM STRUCTURE
7 INTRODUCTORY EXAMPLES
8 PROGRAM CONTROL
9 FILE HANDLING
10 VARIABLES
11 TABLES AND PLOTTING
12 INTEGRAL-DIRECT CALCULATIONS (
GDIRECT
)
13 GEOMETRY SPECIFICATION AND INTEGRATION
14 BASIS INPUT
15 EFFECTIVE CORE POTENTIALS
16 CORE POLARIZATION POTENTIALS
17 RELATIVISTIC CORRECTIONS
18 THE SCF PROGRAM
19 THE DENSITY FUNCTIONAL PROGRAM
20 ORBITAL LOCALIZATION
21 THE MCSCF PROGRAM MULTI
22 THE CI PROGRAM
23 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY
24 MØLLER PLESSET PERTURBATION THEORY
25 THE CLOSED SHELL CCSD PROGRAM
26 OPEN-SHELL COUPLED CLUSTER THEORIES
27 LOCAL CORRELATION TREATMENTS
28 THE FULL CI PROGRAM
29 PROPERTIES AND EXPECTATION VALUES
30 DIABATIC ORBITALS
31 NON ADIABATIC COUPLING MATRIX ELEMENTS
32 QUASI-DIABATIZATION
33 THE VB PROGRAM CASVB
34 SPIN-ORBIT-COUPLING
35 ENERGY GRADIENTS
36 GEOMETRY OPTIMIZATION
37 VIBRATIONAL FREQUENCIES (
FREQUENCIES
)
38 ORBITAL MERGING
39 MATRIX OPERATIONS
A. Installation of MOLPRO
B. Recent Changes
Index
molpro@molpro.net
Feb 26, 2003