Gradient of the ZAPT2 energy

被引：18

作者：

Fletcher, GD

Gordon, MS

Bell, RS

机构：

[1] NASA, Ames Res Ctr, ELORET Corp, Moffett Field, CA 94035 USA

[2] Iowa State Univ, Ames Lab, Ames, IA 50011 USA

[3] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2002年 / 107卷 / 02期

关键词：

analytical derivative; Moller-Plesset; perturbation theory; high-spin state;

D O I：

10.1007/s00214-001-0304-z

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 explicit expression for the analytical first derivative of the Z-averaged perturbation theory taken to second order energy, due to Lee and Jayatilaka, is presented for application to high-spin systems described by a restricted open-shell Hartree-Fock wavefunction. The use of frozen core orbitals is incorporated into the derivation.

引用

收藏

页码：57 / 70

页数：14

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