The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations

被引：189

作者：

Nest, M ^{[1
]}

Klamroth, T ^{[1
]}

Saalfrank, P ^{[1
]}

机构：

[1] Univ Potsdam, Inst Chem, D-14476 Potsdam, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 12期

关键词：

D O I：

10.1063/1.1862243

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 apply the multiconfiguration time-dependent Hartree-Fock method to electronic structure calculations and show that quantum chemical information can be obtained with this explicitly time-dependent approach. Different equations of motion are discussed, as well as the numerical cost. The two-electron integrals are calculated using a natural potential expansion, of which we describe the convergence behavior in detail.

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页数：7

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