Excitation energies in density functional theory:: comparison of several methods for the H2O, N2, CO and C2H4 molecules

被引:30
作者
Andrejkovics, I [1 ]
Nagy, A [1 ]
机构
[1] Lajos Kossuth Univ, Inst Theoret Phys, H-4010 Debrecen, Hungary
基金
匈牙利科学研究基金会;
关键词
D O I
10.1016/S0009-2614(98)01075-6
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
Several density functional methods were applied to calculate the first and higher vertical excitation energies of the H2O molecule and the first vertical excitation energies of N-2, CO and C2H4 using ground-state local and non-local potentials. From the results we can state that none of these methods leads to better values than Slater's transition state method provided that ground-state exchange-correlation potentials are applied. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:489 / 493
页数:5
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