A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

Citation
Ja. Montgomery et al., A complete basis set model chemistry. VI. Use of density functional geometries and frequencies, J CHEM PHYS, 110(6), 1999, pp. 2822-2827
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
6
Year of publication
1999
Pages
2822 - 2827
Database
ISI
SICI code
0021-9606(19990208)110:6<2822:ACBSMC>2.0.ZU;2-D
Abstract
The recently introduced complete basis set, CBS-Q, model chemistry is modif ied to use B3LYP hybrid density functional geometries and frequencies, whic h give both improved reliability (maximum error for the G2 test set reduced from 3.9 to 2.8 kcal/mol) and increased accuracy (mean absolute error redu ced from 0.98 to 0.87 kcal/ mol), with little penalty in computational spee d. The use of a common method for geometries and frequencies makes the modi fied model applicable to transition states for chemical reactions. (C) 1999 American Institute of Physics. [S0021-9606(99)31106-5].