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Basis set dependence of ab‐initio calculated vibration frequencies
Author(s) -
Flock Michaela,
Ramek Michael
Publication year - 1993
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.560480834
Subject(s) - ab initio , basis set , vibration , chemistry , basis (linear algebra) , computational chemistry , propylamine , polarization (electrochemistry) , molecular physics , physics , mathematics , quantum mechanics , organic chemistry , geometry , amine gas treating , density functional theory
Vibration frequencies for 2‐aminoethanol, neutral glycine, glycolic acid, n ‐propylamine, n ‐propanol, and propionic acid were calculated on the ab‐initio RHF level with a variety of standard basis sets including polarization and diffuse functions. Experimental frequencies, if available, are compared with these data and basis set suitability is discussed on the basis of this comparison. © 1993 John Wiley & Sons, Inc.