Part II. Atomic and Molecular Spectra: Interactions with Photons
Using simply contracted basis functions with the Lanczos algorithm to calculate vibrational spectra
Xiao-Gang Wang,
Tucker Carrington Jr.,
Xiao-Gang Wang
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, Canada
Search for more papers by this authorCorresponding Author
Tucker Carrington Jr.
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, Canada
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, CanadaSearch for more papers by this authorXiao-Gang Wang,
Tucker Carrington Jr.,
Xiao-Gang Wang
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, Canada
Search for more papers by this authorCorresponding Author
Tucker Carrington Jr.
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, Canada
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, CanadaSearch for more papers by this authorAbstract
We demonstrate that the combination of simply contracted basis functions and the Lanczos algorithm yields an extremely efficient method for computing vibrational energy levels. We discuss ideas and present some results for HOOH and CH4. The basis functions we use are products of eigenfunctions of reduced-dimension Hamiltonians obtained by freezing coordinates at equilibrium. The basis functions represent the desired wave functions well yet are simple enough that matrix–vector products may be evaluated efficiently. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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