Analytic gradient for second order Moller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

Journal of Chemical Physics

Volumn 136, Issue 20, 2012, Pages

  Nagata, Takeshi ^a,b   Fedorov, Dmitri G ^b   Li, Hui ^c   Kitaura, Kazuo ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGED RESIDUES; ELECTROSTATIC POTENTIALS; ENERGY EXPRESSION; FIRST DERIVATIVE; FRAGMENT MOLECULAR ORBITAL METHODS; GEOMETRY OPTIMIZATION; HARTREE-FOCK EQUATIONS; HYDROGEN BOND NETWORKS; MANY-BODY EXPANSION; MOLLER-PLESSET PERTURBATION THEORIES; NUCLEAR COORDINATES; POLARIZABLE CONTINUUM MODEL; RESTRICTED HARTREE-FOCK; ROOT MEAN SQUARE DEVIATIONS; SECOND ORDERS; SOLVATION FREE ENERGIES; TRP-CAGE PROTEINS;

CONTINUUM MECHANICS; EQUATIONS OF MOTION; HYDROGEN BONDS; INFRARED SPECTROGRAPHS; NUCLEAR MAGNETIC RESONANCE; ORBITAL CALCULATIONS;

QUANTUM CHEMISTRY;

PEPTIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; THERMODYNAMICS;

HYDROGEN BONDING; MODELS, MOLECULAR; PEPTIDES; QUANTUM THEORY; THERMODYNAMICS;

EID: 84862518083     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4714601     Document Type: Article

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98. See supplementary material at http://dx.doi.org/10.1063/1.4714601 E-JCPSA6-136-044219 for completeness, additional equations for the energy, and its first derivative are provided.