A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies

Computer Physics Communications

Volumn 175, Issue 5, 2006, Pages 359-371

  Kalatzis, Fanis G ^a   Papageorgiou, Dimitrios G ^a   Demetropoulos, Ioannis N ^a  

^a UNIVERSITY OF IOANNINA   (Greece)

Author keywords

Ab initio potential energy scans; Basis set superposition error; Benzene water dimer; GAMESS US; Geometry optimization strategies; Intermolecular interaction energies; MCL; Merlin

Indexed keywords

ALGORITHMS; BENZENE; CODES (SYMBOLS); COMPUTATIONAL METHODS; COMPUTER ARCHITECTURE; COMPUTER OPERATING SYSTEMS; CONSTRAINT THEORY; ELECTRONIC STRUCTURE; ERROR ANALYSIS; GEOMETRY; MOLECULAR DYNAMICS; OPTIMIZATION; POTENTIAL ENERGY; USER INTERFACES; WATER;

AB INITIO POTENTIAL ENERGY SCANS; BASIS SET SUPERPOSITION ERROR; BENZENE-WATER DIMER; GAMESS-US; GEOMETRY OPTIMIZATION STRATEGIES; INTERMOLECULAR INTERACTION ENERGIES; MCL; MERLIN;

COMPUTER PROGRAMMING LANGUAGES;

EID: 33746840118     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2006.04.009     Document Type: Article

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