MULTIPLE SOLUTIONS AND SPATIAL SYMMETRY PROPERTIES OF SINGLET AND TRIPLET-STATES IN THE HALF-PROJECTED HARTREE-FOCK METHOD

被引：8

作者：

BOTELLA, V

CASTANO, O

FERNANDEZSERRA, P

SMEYERS, YG

机构：

[1] UNIV ALCALA DE HENARES, FAC CIENCIAS, DEPT QUIM FIS, E-28871 ALCALA DE HENARES, SPAIN

[2] UNIV POLITECN MADRID, EUIT TELECOMMUN, DEPT INGN CIRCUITOS & SISTEMAS, E-28031 MADRID, SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 219卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00112-X

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：

Symmetry properties of different solutions for singlet and triplet states of some simple molecules are investigated in the framework of the half-projected Hartree-Fock (HPHF) method. HPHF initial-guess functions were obtained by using mixtures with, or substitutions by, virtual orbitals of restricted Hartree-Fock (RHF) occupied orbitals. The relation existing between the solutions and the spatial symmetry of the initial guess has been established. The elaborated criteria have been tested for the lowest singlet and triplet states of CH2, CF2 and CHF.

引用

页码：497 / 501

页数：5

共 22 条

[1] HALF-PROJECTED HARTREE-FOCK NATURAL ORBITALS FOR DEFINING CAS SCF ACTIVE SPACES [J].