Approximate ab initio calculations of polarizabilities via the excitation scheme

被引:9
作者
Bour, P
机构
[1] Inst. of Organ. Chem. and Biochem., Acad. of Sci. of the Czech Republic, 16610 Praha
关键词
D O I
10.1016/S0009-2614(96)01392-9
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 excitation scheme is explored as an alternative to the more usual coupled Hartree-Fock and similar analytical derivative calculations of polarizabilities and other molecular properties. The scheme can be implemented more easily and requires only a small fraction of the computer time and memory needed for conventional calculations. The accuracy of the two approaches is fully comparable for calculations done with incomplete basis sets. This is documented on computations of polarizabilities and magnetic susceptibilities of water, pyridine and pyrimidine molecules performed at the HF and DFT (B3LYP) levels.
引用
收藏
页码:65 / 70
页数:6
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