Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 117, Issue 15, Pages 6923-6934Publisher
AIP Publishing
DOI: 10.1063/1.1506911
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We propose new methods for using contracted basis functions in conjunction with the Lanczos algorithm to calculate vibrational (or rovibrational) spectra. As basis functions we use 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. The methods we suggest obviate the need to transform from the contracted to an original product basis each time a matrix-vector product is evaluated. For HOOH the most efficient of the methods we present is about an order of magnitude faster than a product basis Lanczos calculation. (C) 2002 American Institute of Physics.
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