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M
OLPRO
Getting Started with Molpro
Version 2009.1
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
Patchlevel 35
(Copyright ©2008 University College Cardiff Consultants Limited)
References
Contents
1 Preface
2 How an
ab initio
calculation works
3 How to run M
OLPRO
4 How to prepare an input file
5 Single-reference electron correlation treatments
6 MCSCF and CASSCF calculations
7 Multireference electron correlation methods
8 Density functional calculations
9 Geometry optimization
10 Frequency calculations
11 Relativistic effects and pseudopotentials
12 Integral-direct calculations
13 Density fitting approximations
14 Local correlation treatments
15 Explicitly correlated methods
16 Advanced features of M
OLPRO
molpro@molpro.net 2010-09-03
