Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC-CI (configuration interaction) method

被引：57

作者：

Nakajima, T

Nakatsuji, H ^{[1
]}

机构：

[1] Kyoto Univ, Fac Engn, Dept Synthet Chem & Biol Chem, Sakyo Ku, Kyoto 6068501, Japan

[2] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1130033, Japan

[3] Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan

来源：

CHEMICAL PHYSICS | 1999年 / 242卷 / 02期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0301-0104(99)00004-X

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：

A method for calculating the analytical energy gradient of the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC-CI (configuration interaction) method was formulated and implemented. This method adapts to the selection procedure of the linked and unlinked operators in the current SAC/SAC-CI code. It was applied to various molecules in various electronic states, and was confirmed to perform well for general use. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：177 / 193

页数：17

共 96 条

[1]

Adamowic L., 1984, INT J QUANTUM CHEM S, V18, P245

[2]

[Anonymous], 1994, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory

[3] THE SINGLET TRIPLET ENERGY SEPARATION IN SILYLENE [J].