Nest M, Padmanaban R, Saalfrank P
Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 25, 14476 Potsdam, Germany.
J Chem Phys. 2007 Jun 7;126(21):214106. doi: 10.1063/1.2743007.
In this paper the authors show how the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method can be used for the calculation of electronic properties of molecules associated with the population of excited states. In contrast to other methods for correlated electron dynamics, such as configuration interaction, MCTDHF does not rely on a solution of the electronic Schrodinger equation prior to the propagation. The authors apply this approach to the calculation of vertical excitation energies, transition dipole moments, and oscillator strengths for two test molecules, lithium hydride and methane.
在本文中，作者展示了多组态含时哈特里-福克（MCTDHF）方法如何用于计算与激发态布居相关的分子电子性质。与其他用于关联电子动力学的方法（如组态相互作用）不同，MCTDHF在传播之前不依赖于电子薛定谔方程的解。作者将这种方法应用于计算氢化锂和甲烷这两种测试分子的垂直激发能、跃迁偶极矩和振子强度。
