A DIRECT MP2 GRADIENT-METHOD

被引：1792

作者：

FRISCH, MJ ^{[1
]}

HEADGORDON, M ^{[1
]}

POPLE, JA ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)80029-D

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：

We present a direct method for evaluating the gradient of the second-order Møller-Plesset (MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals (ERIs), double substitution amplitudes or the two-particle density matrix. For an N-basis-function calculation, N3 memory is required, and the ERIs and their first derivatives are computed up to O (number of occupied orbitals) times, plus additional ERI evaluations to obtain the Hartree-Fock (HF) orbitals and solve the coupled perturbed HF equation. Larger amounts of memory are used to reduce the O evaluations in the MP2 step. The floating point operation count is still proportional to ON4, as in conventional MP2 gradient codes since ERI evaluation is just an N4 step. Illustrative calculations are reported to assess the performance of the algorithm. © 1990.

引用

页码：275 / 280

页数：6

共 28 条

[21]

Pople J. A., 1979, International Journal of Quantum Chemistry, P225

[22] THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - APPLICATION TO THE CYCLIC AND OPEN ISOMERS OF THE S-3 MOLECULE [J].