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New algorithm for nonorthogonalab initiovalence-bond calculations

✍ Scribed by Jiabo Li; Wei Wu

Book ID
105085214
Publisher
Springer
Year
1994
Tongue
English
Weight
783 KB
Volume
89
Category
Article
ISSN
1432-2234

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New parallel algorithm for MP2 energy gr
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## Abstract A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order MΓΈller‐Plesset perturbation theory (MP2). Its main projected application is the optimization of geometries of large molecules, in which noncovalent interactions play