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Derivative studies in hartree‐fock and møller‐plesset theories
Author(s) -
Pople J. A.,
Krishnan R.,
Schlegel H. B.,
Binkley J. S.
Publication year - 2009
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.560160825
Subject(s) - møller–plesset perturbation theory , hartree–fock method , derivative (finance) , perturbation theory (quantum mechanics) , computational chemistry , chemistry , second derivative , ethylene , quantum mechanics , physics , molecular physics , mathematics , mathematical analysis , biochemistry , financial economics , economics , catalysis
Abstract The complete spin‐orbital formulation of the analytical first and second derivatives of the Hartree‐Fock (HF) energy as well as the analytical first derivative of the correlated second‐order Møller‐Plesset perturbation energy (MP2) is presented. Some features of an efficient computational method to calculate these derivatives are described. The methods are applied to calculate the harmonic vibrational frequencies of ethylene, and the results are compared with experiment.