NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibration large-scale calculations

International Journal of Quantum Chemistry

Volumn 96, Issue 2, 2004, Pages 73-79

  Berzigiyarov, Parvaz K ^a   Zayets, Valentine A ^a   Ginzburg, Ilya Y ^a   Razumov, Vladimir F ^a   Sheka, Elena F ^b  

^a INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

^b PEOPLES FRIENDSHIP UNIVERSITY OF RUSSIA   (Russian Federation)

Author keywords

Fine grained and coarse grained parallelism; Harmonic vibration large scale calculations; NANOVIBR parallel codes; Quantum chemistry; Semiempirical NDDO and NDDO WF approaches; Sp and spd basis

Indexed keywords

ATOMS; CALCULATIONS; CHEMISTRY; COMPUTER SOFTWARE; ELECTRONIC PROPERTIES; INFRARED RADIATION; MOLECULAR VIBRATIONS; RAMAN SCATTERING;

HARMONIC VIBRATION LARGE SCALE CALCULATIONS; QUANTUM CHEMISTRY; SOFTWARE PACKAGE NANOVIBR;

QUANTUM THEORY;

EID: 0347026002     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10544     Document Type: Article

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