Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Nagata, Takeshi ^a   Fedorov, Dmitri G ^a   Ishimura, Kazuya ^b   Kitaura, Kazuo ^a,c  

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

^b KOBE UNIVERSITY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION ENERGY; ELECTROSTATIC FIELD; ENERGY GRADIENTS; FIRST DERIVATIVE; FRAGMENT MOLECULAR ORBITAL METHODS; GIGABIT ETHERNET; MOLECULAR CLUSTERS; NUCLEAR COORDINATES; PARALLEL EFFICIENCY; PERTURBATION THEORY; SECOND ORDERS; TOTAL ENERGY;

AMINO ACIDS; DIMERS; ELECTROSTATICS; ETHERNET; ETHERS; MOLECULAR MODELING; MOLECULAR ORBITALS;

PERTURBATION TECHNIQUES;

ALANINE;

ALGORITHM; ARTICLE; CHEMISTRY; DIMERIZATION; QUANTUM THEORY; THERMODYNAMICS;

ALANINE; ALGORITHMS; DIMERIZATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 79961060567     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3611020     Document Type: Article

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