ANALYTIC ENERGY GRADIENTS FOR THE 2-DETERMINANT COUPLED-CLUSTER METHOD WITH APPLICATION TO SINGLET EXCITED-STATES OF BUTADIENE AND OZONE

被引：61

作者：

SZALAY, PG ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 06期

关键词：

D O I：

10.1063/1.467416

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：

Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body nb initio program system. The new method was first applied to the B-1(u) state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.

引用

页码：4936 / 4944

页数：9

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