Premium
Using simply contracted basis functions with the Lanczos algorithm to calculate vibrational spectra
Author(s) -
Wang XiaoGang,
Carrington Tucker
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10847
Subject(s) - basis (linear algebra) , lanczos resampling , eigenfunction , lanczos algorithm , basis function , dimension (graph theory) , wave function , simple (philosophy) , matrix (chemical analysis) , computational chemistry , algorithm , mathematics , eigenvalues and eigenvectors , quantum mechanics , physics , chemistry , pure mathematics , geometry , philosophy , epistemology , chromatography
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 CH 4 . 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