LARGE BASIS-SET CALCULATIONS USING BRUECKNER THEORY

被引：30

作者：

KOBAYASHI, R ^{[1
]}

AMOS, RD ^{[1
]}

HANDY, NC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 02期

关键词：

D O I：

10.1063/1.466615

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：

Calculations are reported using the Brueckner doubles method, with and without a perturbative estimate of the effects of triple excitations, and using basis sets which are at least triple zeta with two sets of polarization functions in quality. Equilibrium geometries and harmonic vibrational frequencies are calculated for HF, N-2, H2O, NH3, CH4, HCN, H2CO, NNO, and O-3. Comparison with experimental data confirm the high accuracy of Brueckner methods.

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页码：1375 / 1379

页数：5

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