ON THE PERFORMANCE OF ATOMIC NATURAL ORBITAL BASIS-SETS - A FULL CONFIGURATION-INTERACTION STUDY

被引:6
作者
ILLAS, F
RICART, JM
RUBIO, J
BAGUS, PS
机构
[1] UNIV BARCELONA,FAC QUIM,QUIM QUANT GRP,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN
[2] UNIV BARCELONA,FAC QUIM TARRAGONA,DEPT QUIM,E-43005 TARRAGONA,SPAIN
关键词
D O I
10.1063/1.458635
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets. © 1990 American Institute of Physics.
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页码:4982 / 4985
页数:4
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