PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

Computer Physics Communications

Volumn 203, Issue , 2016, Pages 290-297

  Sibaev, Marat ^a   Crittenden, Deborah L ^a  

^a UNIVERSITY OF CANTERBURY   (New Zealand)

Author keywords

Coriolis coupling; Excitation order; Infrared spectroscopy; Normal mode expansion; Sextic force field; Sparse matrix; Vibrational configuration interaction

Indexed keywords

ALGORITHMS; BENCHMARKING; CALCULATIONS; CHEMICAL ANALYSIS; CODES (SYMBOLS); COMPUTATIONAL CHEMISTRY; COMPUTER OPERATING SYSTEMS; COMPUTER PERIPHERAL EQUIPMENT; COMPUTER PROGRAMMING; DIFFERENTIATION (CALCULUS); DIGITAL STORAGE; EXCITED STATES; HIGH LEVEL LANGUAGES; INFRARED SPECTROSCOPY; LINEAR ALGEBRA; MASS SPECTROMETRY; MOLECULAR PHYSICS; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; NUCLEAR REACTOR LICENSING; NUMERICAL METHODS; OPEN SOURCE SOFTWARE; OPEN SYSTEMS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBLEM ORIENTED LANGUAGES; QUALITY CONTROL; QUANTUM CHEMISTRY; RANDOM ACCESS STORAGE; RATE CONSTANTS; SOFTWARE PACKAGES; SOFTWARE TESTING; SPECTROSCOPY; STORAGE ALLOCATION (COMPUTER); VIBRATIONAL SPECTRA; WAVE FUNCTIONS; WINDOWS OPERATING SYSTEM;

CORIOLIS COUPLING; FORCE FIELDS; NORMAL MODE EXPANSION; SPARSE MATRICES; VIBRATIONAL CONFIGURATION-INTERACTION;

MATRIX ALGEBRA;

EID: 84979463124     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2016.02.026     Document Type: Article

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