On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

Journal of Chemical Physics

Volumn 131, Issue 7, 2009, Pages

  Mátyus, Edit ^a   Šimunek, Ján ^a,b   Császár, Attila G ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b Physics and Informatics   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

BEST STRATEGY; DISCRETE VARIABLE REPRESENTATION; EIGENPAIRS; EIGENSOLVERS; EXPENSIVE PARTS; HAMILTONIAN MATRIX; HARD DISKS; ISOTOPOLOGUES; LANCZOS; LANCZOS METHODS; MATRIX; MEDIUM-SIZED MOLECULES; METHANE MOLECULES; NUMERICAL RESULTS; RATE DETERMINING STEP; REORTHOGONALIZATIONS; SEMIRIGID MOLECULES; SINGLE WELL; SPARSE MATRIX-VECTOR MULTIPLICATION; SPECTRAL TRANSFORMATIONS; VARIATIONAL COMPUTATION; VIBRATIONAL BAND ORIGINS; VIBRATIONAL ENERGY LEVELS;

HAMILTONIANS; METHANE; MOLECULES; PERSONAL COMPUTERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

MATRIX ALGEBRA;

EID: 69249194660     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3187528     Document Type: Article

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