Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3410
Title: On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities
Authors: De Proft, F
MARTIN, Jan
Geerlings, P
Issue Date: 1996
Publisher: ELSEVIER SCIENCE BV
Source: CHEMICAL PHYSICS LETTERS, 250(3-4). p. 393-401
Abstract: Atomic populations according to the Mulliken, electrostatic, natural population, and atomic polar tensor (APT) definitions were evaluated for first- and second-row compounds using different correlated ab initio techniques, DFP methods, and basis sets. All definitions except Mulliken exhibit modest basis set sensitivity. B3LYP predicts partial charges in agreement with high-level ab initio results. Exact-exchange corrections are more important than gradient corrections for this property. B3LYP with at least sdpf basis sets usually predicts dipole moments and infrared intensities in agreement with more accurate calculations, while semiquantitative IR intensities are obtained even with the modest cc-pVDZ basis set.
Notes: FREE UNIV BRUSSELS,FAC WETENSCHAPPEN,B-1050 BRUSSELS,BELGIUM. LIMBURGS UNIV CENTRUM,INST MAT SCI,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,INST SCI MAT,DEPT CHEM,B-2610 WILRIJK,BELGIUM.
Document URI: http://hdl.handle.net/1942/3410
DOI: 10.1016/0009-2614(96)00057-7
ISI #: A1996TZ54900022
Type: Journal Contribution
Appears in Collections:Research publications

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