Analytic first and second derivatives for the CCSDT-n (n=1-3) models:: a first step towards the efficient calculation of CCSDT properties

被引：55

作者：

Gauss, J ^{[1
]}

Stanton, JF

机构：

[1] Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

[2] Univ Texas, Inst Theoret Chem, Dept Chem, Austin, TX 78712 USA

[3] Univ Texas, Dept Biochem, Austin, TX 78712 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2000年 / 2卷 / 10期

关键词：

D O I：

10.1039/a909820h

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：

Analytic first and second derivatives of the energy are implemented for closed-shell systems described by the CCSDT-n (n = 1, 1b, 2 and 3) and CC3 electron correlation models. A detailed discussion of the computational requirements of these calculations is given, along with diagrammatic formulas for all relevant quantities. The method is applied to calculate the nuclear magnetic shielding of H2O, CO and N2O and the structure and properties of propadienylidene.

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页码：2047 / 2060

页数：14

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