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1 Introduction to MOLPRO
MOLPRO
User's Manual
Version 2000.4
H.-J. Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Federal Republic of Germany
P. J. Knowles
School of Chemistry
University of Birmingham
Edgbaston, Birmingham, B15 2TT
United Kingdom
(Copyright ©1999 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 Integral-direct calculations (
GDIRECT
)
12 GEOMETRY SPECIFICATION AND INTEGRATION
13 BASIS INPUT
14 EFFECTIVE CORE POTENTIALS
15 CORE POLARIZATION POTENTIALS
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 MØLLER PLESSET PERTURBATION THEORY
23 THE CLOSED SHELL CCSD PROGRAM
24 OPEN-SHELL COUPLED CLUSTER THEORIES
25 LOCAL CORRELATION TREATMENTS
26 THE FULL CI PROGRAM
27 PROPERTIES AND EXPECTATION VALUES
28 DIABATIC ORBITALS
29 NON ADIABATIC COUPLING MATRIX ELEMENTS
30 QUASI-DIABATIZATION
31 THE VB PROGRAM CASVB
32 SPIN-ORBIT-COUPLING
33 ENERGY GRADIENTS AND GEOMETRY OPTIMIZATION
34 ORBITAL MERGING
35 MATRIX OPERATIONS
A. Installation of MOLPRO
B. Recent Changes
Index
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000