Analytic energy gradient in combined second-order Møller-plesset perturbation theory and polarizable force field calculation

Journal of Physical Chemistry A

Volumn 115, Issue 42, 2011, Pages 11824-11831

  Li, Hui ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLOSED SHELLS; ELECTRONIC CORRELATION; ENERGY GRADIENTS; HARTREE-FOCK; INDUCED DIPOLES; MOLECULAR DYNAMICS SIMULATIONS; OPEN-SHELL; PERIODIC BOUNDARY CONDITIONS; PERTURBATION THEORY; POLARIZABLE FORCE FIELD; SECOND ORDERS; TRIPLET STATE; VARIATIONAL CALCULATION; WATER MOLECULE;

ACETONE; ENZYME INHIBITION; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; SWITCHING FUNCTIONS; VARIATIONAL TECHNIQUES;

PERTURBATION TECHNIQUES;

EID: 80054903225     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206425z     Document Type: Article

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