USER'S MANUAL FOR
MOLPRO
Version 96.2
H.-J. Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, FRG
P. J. Knowles
School of Chemistry
University of Birmingham
Edgbaston, Birmingham, B15 2TT, UK

(Copyright ©1996 University of Birmingham)

• Introduction to Molpro
• Molpro on the WWW
• 1 References
• Contents
• 2 HOW TO READ THIS MANUAL
• 3 Recent Changes
• 4 GENERAL PROGRAM STRUCTURE
• 5 INTRODUCTORY EXAMPLES
• 6 PROGRAM CONTROL
• 7 FILE HANDLING
• 8 VARIABLES
• 9 INTEGRATION
• 10 BASIS INPUT
• 11 THE SCF PROGRAM
• 12 THE DENSITY FUNCTIONAL PROGRAM
• 13 THE MCSCF PROGRAM MULTI
• 14 THE CI PROGRAM
• 15 Multireference Rayleigh-Schrödinger Perturbation Theory
• 16 MØLLER-PLESSET PERTURBATION THEORY
• 17 THE CLOSED-SHELL CCSD PROGRAM
• 18 LOCAL CORRELATION TREATMENTS
• 19 OPEN-SHELL COUPLED CLUSTER THEORIES
• 20 THE FULL CI PROGRAM
• 21 PROPERTIES AND EXPECTATION VALUES
• 22 DIABATIC ORBITALS
• 23 NON-ADIABATIC COUPLING MATRIX ELEMENTS
• ENERGY GRADIENTS AND GEOMETRY OPTIMIZATION
• 25 ORBITAL MANIPULATION
• 26 MATRIX OPERATIONS
• A Running MOLPRO
• B EXAMPLES
• C Installation of MOLPRO
• Index