Open AccessCommunication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction
Author(s) -
A. A. Granovsky
Publication year - 2015
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4938169
Subject(s) - wave function , computation , configuration interaction , transformation (genetics) , field (mathematics) , state (computer science) , computer science , slater integrals , geminal , computational science , statistical physics , physics , algorithm , mathematics , quantum mechanics , chemistry , excited state , biochemistry , pure mathematics , gene , stereochemistry
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