Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 121, Issue 19, Pages 9313-9322Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1804174
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An automatic procedure for the generation of potential energy surfaces based on high level ab initio calculations is described. It allows us to determine the vibrational wave functions for molecules of up to ten atoms. Speedups in computer time of about four orders of magnitude in comparison to standard implementations were achieved. Effects due to introduced approximations-within the computation of the potential-on fundamental modes obtained from vibrational self-consistent field and vibrational configuration interaction calculations are discussed. Benchmark calculations are provided for formaldehyde and 1,2,5-oxadiazole (furazan). (C) 2004 American Institute of Physics.
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