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1 References
MOLPRO
Getting Started with Molpro
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 References
Contents
2 Preface
3 How an
ab initio
calculation works
4 How to run MOLPRO
5 How to prepare an input file
6 Single-reference electron correlation treatments
7 MCSCF and CASSCF calculations
8 Multireference electron correlation methods
9 Density functional calculations
10 Geometry optimization
11 Frequency calculations
12 Integral-direct calculations
13 Advanced features of MOLPRO
molpro@molpro.net
Oct 10, 2007