Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach

Journal of Physical Chemistry A

Volumn 112, Issue 43, 2008, Pages 10864-10872

  Hua, Weijie ^a   Fang, Tao ^a   Li, Wei ^a   Vu, Jian Guo ^b   Li, Shuhua ^a  

^a NANJING UNIVERSITY   (China)

^b BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CODES (SYMBOLS); GEOMETRY; KINETIC ENERGY; LITHIUM; MOLECULAR SPECTROSCOPY; THERMOCHEMISTRY; VIBRATIONAL SPECTRA;

CHARGED GROUPS; GENERALIZED ENERGIES; GEOMETRY OPTIMIZATIONS; LARGE MOLECULES; LONG-RANGE INTERACTIONS; MOLECULAR GEOMETRIES; MOLECULAR PROPERTIES; PARALLELIZATION; POINT CHARGES; POLARIZATION EFFECTS; SPECTRA CALCULATIONS; SUB SYSTEMS; SYSTEM SIZES; TARGET SYSTEMS; TEST MOLECULES; TOTAL ENERGIES; VIBRATIONAL FREQUENCIES; WATER CLUSTERS;

MOLECULES;

EID: 55949114912     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8026385     Document Type: Article

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