AN ITERATIVE METHOD FOR THE DIRECT CALCULATION OF TOTAL ELECTRONIC-ENERGY AND CORRELATED WAVE-FUNCTION THROUGH THE USE OF THE COLLE-SALVETTI CORRELATION POTENTIAL

被引：10

作者：

COLLE, R ^{[1
]}

SALVETTI, O ^{[1
]}

机构：

[1] CNR,IST CHIM QUANTIST ENERGET MOLEC,I-56100 PISA,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 02期

关键词：

D O I：

10.1063/1.460717

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：

An iterative method is proposed for calculating the ground state energy and the corresponding correlated wave function of an effective all-electron Hamiltonian containing the Colle-Salvetti correlation potential. Through calculations on systems with highly polarizable cores and on excited states of organic molecules, it is shown that this approach allows one to properly correct the Hartree-Fock values of several important atomic and molecular properties.

引用

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页码：1306 / 1311

页数：6

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