DENSITY-FUNCTIONAL THEORY - EXCITED-STATES AND SPIN ANNIHILATION

被引：88

作者：

CRAMER, CJ ^{[1
]}

DULLES, FJ ^{[1
]}

GIESEN, DJ ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 245卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(95)01008-W

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：

A spin-annihilation technique for a single determinant formed from Kohn-Sham orbitals is described for the calculation of excited state singlet energies. This procedure accurately calculates the 1 B-1(u) <-- 1 (1)A(g) vertical transition for s-trans-1,3-butadiene using the Becke-Lee-Yang Parr (BLYP) functional. For this system, extrapolating from triplet and 50:50 B-u state energies gives poor results at either the UHF or BLYP levels; spin-annihilated Hartree-Fock theory is similarly unsuccessful.

引用

页码：165 / 170

页数：6

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