A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
1999; American Institute of Physics; Volume: 110; Issue: 6 Linguagem: Inglês
10.1063/1.477924
ISSN1520-9032
AutoresJohn A. Montgomery, Michael J. Frisch, Joseph W. Ochterski, George A. Petersson,
Tópico(s)Advanced Physical and Chemical Molecular Interactions
ResumoThe recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which 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 reduced from 0.98 to 0.87 kcal/mol), with little penalty in computational speed. The use of a common method for geometries and frequencies makes the modified model applicable to transition states for chemical reactions.
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