EXPANSION OF THE SPIN-COUPLED WAVE-FUNCTION IN SLATER DETERMINANTS

被引：54

作者：

COOPER, DL

GERRATT, J

RAIMONDI, M

SIRONI, M

THORSTEINSSON, T

机构：

[1] UNIV MILAN, CNR, CTR STUDIO RELAZ STRUTT & REATT CHIM, I-20133 MILAN, ITALY

[2] UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, AVON, ENGLAND

[3] UNIV MILAN, DIPARTIMENTO CHIM FIS & ELETTROCHIM, I-20133 MILAN, ITALY

来源：

THEORETICA CHIMICA ACTA | 1993年 / 85卷 / 04期

关键词：

SPIN-COUPLED WAVE-FUNCTION; SLATER DETERMINANTS; NONORTHOGONAL SPIN-ORBITALS;

D O I：

10.1007/BF01129116

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：

The expansion of the spin-coupled wavefunction in Slater determinants constructed from nonorthogonal spin-orbitals is discussed. It proves possible to generate from cofactors of the appropriate overlap matrix all the density matrices, up to fourth order, required for the variational optimization of the wavefunction. The computational effort inherent in this 'super-cofactor' strategy scales in a very acceptable manner with the number of electrons.

引用

收藏

页码：261 / 270

页数：10

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