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Analytical force constant calculation as a minimization problem
Author(s) -
Sellers Harrell
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300309
Subject(s) - minification , energy minimization , constant (computer programming) , potential energy , force constant , energy (signal processing) , classical mechanics , mathematics , physics , mathematical optimization , computer science , quantum mechanics , molecule , programming language
In this letter we show that the calculation of analytic second derivatives of variational potential energy surfaces with respect to nuclear coordinates is a minimization problem.
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