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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