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1 Introduction to MOLPRO
MOLPRO
User's Manual
Version 2002.1
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 ©2001 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 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 OPEN-SHELL COUPLED CLUSTER THEORIES
26 LOCAL CORRELATION TREATMENTS
27 THE FULL CI PROGRAM
28 PROPERTIES AND EXPECTATION VALUES
29 DIABATIC ORBITALS
30 NON ADIABATIC COUPLING MATRIX ELEMENTS
31 QUASI-DIABATIZATION
32 THE VB PROGRAM CASVB
33 SPIN-ORBIT-COUPLING
34 ENERGY GRADIENTS AND GEOMETRY OPTIMIZATION
35 ORBITAL MERGING
36 MATRIX OPERATIONS
A. Installation of MOLPRO
B. Recent Changes
Index
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002
