Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient

Chemical Physics Letters

Volumn 504, Issue 1-3, 2011, Pages 95-99

  Mochizuki, Yuji ^a,b,c   Nakano, Tatsuya ^b,c,d   Komeiji, Yuto ^b,e   Yamashita, Katsumi ^f   Okiyama, Yoshio ^c   Yoshikawa, Hikaru ^a   Yamataka, Hiroshi ^a  

^a RIKKYO UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^d NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

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

^f NEC CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC AND MOLECULAR ORBITALS; BASIS SETS; DIRECT APPROACH; DROPLET MODEL; ENERGY GRADIENTS; FRAGMENT MOLECULAR ORBITAL; GRADIENT CALCULATIONS; HARTREE-FOCK; MP2 LEVELS; PEAK POSITION; PLESSET PERTURBATION THEORY; RADIAL DISTRIBUTION FUNCTIONS; SECOND ORDERS; WATER MOLECULE;

COMPUTER SIMULATION; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR ORBITALS;

PERTURBATION TECHNIQUES;

EID: 79952009636     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.01.039     Document Type: Article

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