Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy

Computational and Theoretical Chemistry

Volumn 1034, Issue , 2014, Pages 7-16

  Fukuzawa, Kaori ^a,b   Watanabe, Chiduru ^b   Kurisaki, Ikuo ^c   Taguchi, Naoki ^d   Mochizuki, Yuji ^b,d   Nakano, Tatsuya ^e   Tanaka, Shigenori ^f   Komeiji, Yuto ^g  

^a MIZUHO INFORMATION AND RESEARCH INSTITUTE   (Japan)

^b INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^c NAGOYA UNIVERSITY   (Japan)

^d RIKKYO UNIVERSITY   (Japan)

^e NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

^f KOBE UNIVERSITY   (Japan)

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

Author keywords

DNA; Fragment molecular orbital method; Interaction energy; Molecular orbital; MP2; Polynucleotide

Indexed keywords

EID: 84897591358     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.02.002     Document Type: Article

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