期刊
CHEMICAL PHYSICS LETTERS
卷 383, 期 5-6, 页码 528-532出版社
ELSEVIER
DOI: 10.1016/j.cplett.2003.11.066
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This paper compares harmonic and anharmonic frequencies of pyrrole and furan computed using the B3LYP density functional and medium size basis sets. Anharmonic corrections have been obtained by a perturbative treatment recently introduced by the author in the Gaussian program. Inclusion of anharmonic contributions reduces the absolute average error by nearly an order of magnitude down to about 5 cm(-1). This level of agreement is at least comparable with that of the best scaled quantum mechanical force fields, but is obtained by a completely automatic procedure without any scaling factor. (C) 2003 Elsevier B.V. All rights reserved.
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