Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

被引：708

作者：

Schipper, PRT ^{[1
]}

Gritsenko, OV ^{[1
]}

van Gisbergen, SJA ^{[1
]}

Baerends, EJ ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Scheikundig Lab, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 03期

关键词：

D O I：

10.1063/1.480688

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：

An approximate Kohn-Sham exchange-correlation potential nu(xc)(SAOP) is developed with the method of statistical averaging of (model) orbital potentials (SAOP) and is applied to the calculation of excitation energies as well as of static and frequency-dependent multipole polarizabilities and hyperpolarizabilities within time-dependent density functional theory (TDDFT). nu(xc)(SAOP) provides high quality results for all calculated response properties and a substantial improvement upon the local density approximation (LDA) and the van Leeuwen-Baerends (LB) potentials for the prototype molecules CO, N-2, CH2O, and C2H4. For the first three molecules and the lower excitations of the C2H4 the average error of the vertical excitation energies calculated with nu(xc)(SAOP) approaches the benchmark accuracy of 0.1 eV for the electronic spectra. (C) 2000 American Institute of Physics. [S0021-9606(00)31102-3].

引用

页码：1344 / 1352

页数：9

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