Partial geometry optimization with FMO-MP2 gradient: Application to TrpCage

Chemical Physics Letters

Volumn 535, Issue , 2012, Pages 157-162

  Tsukamoto, Takayuki ^a,b   Mochizuki, Yuji ^a,c   Watanabe, Naoki ^b   Fukuzawa, Kaori ^a,b   Nakano, Tatsuya ^a,d  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b MIZUHO INFORMATION AND RESEARCH INSTITUTE   (Japan)

^c RIKKYO UNIVERSITY   (Japan)

^d NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION CORRECTIONS; FRAGMENT MOLECULAR ORBITAL; HARTREE-FOCK; MOLECULAR GEOMETRIES; PARTIAL GEOMETRY; PROTEIN STRUCTURES; SECOND ORDERS;

GEOMETRY; MOLECULAR ORBITALS;

STRUCTURAL OPTIMIZATION;

EID: 84860263840     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.03.046     Document Type: Article

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