A limited expansion method for electron repulsion integrals

被引:10
作者
Billingsley, F. P., II [1 ]
Bloor, J. E. [1 ]
机构
[1] Univ Virginia, Dept Chem, Charlottesville, VA 22901 USA
关键词
D O I
10.1016/0009-2614(69)85032-3
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
Two center exchange and three center integrals required for MO calculations can be calculated very rapidly using a limited linear expansion of two center charge distributions including, for integrals involving second row atoms. only atomic orbitals up to n = 2. Results for the total energy and the dipole moment for BH, NH, FN, N-2, C-2, F-2, CO, BF and H2O are shown to be very close to the values obtained from accurate calculations using the same basis set.
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页码:48 / 50
页数:3
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