USE OF AB-INITIO G1 EFFECTIVE POTENTIALS FOR CALCULATIONS OF MOLECULAR EXCITED-STATES

被引：54
作者：
MELIUS, CF
GODDARD, WA
KAHN, LR
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1972年 / 56卷 / 07期
关键词：
D O I：
10.1063/1.1677703
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：
引用
收藏
页码：3342 / &
相关论文
共 17 条
[1]   GENERAL THEORY OF PSEUDOPOTENTIALS [J].
AUSTIN, BJ ;
SHAM, LJ ;
HEINE, V .
PHYSICAL REVIEW, 1962, 127 (01) :276-&
[2]   CANCELLATION OF KINETIC AND POTENTIAL ENERGY IN ATOMS, MOLECULES, AND SOLIDS [J].
COHEN, MH ;
HEINE, V .
PHYSICAL REVIEW, 1961, 122 (06) :1821-&
[3]   NEW FOUNDATION FOR USE OF PSEUDOPOTENTIALS IN METALS [J].
GODDARD, WA .
PHYSICAL REVIEW, 1968, 174 (03) :659-&
[4]   IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS .I. CONSTRUCTION OF EIGENFUNCTIONS OF S2 WHICH SATISFY PAULIS PRINCIPLE [J].
GODDARD, WA .
PHYSICAL REVIEW, 1967, 157 (01) :73-&
[5]   IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS .2. BASIC METHOD [J].
GODDARD, WA .
PHYSICAL REVIEW, 1967, 157 (01) :81-&
[6]   NEW TYPE OF WAVE FUNCTION FOR LI BE+ AND B++ [J].
GODDARD, WA .
PHYSICAL REVIEW, 1968, 169 (01) :120-&
[7]  
HARRISON WA, 1966, PSEUDOPOTENTIALS THE
[8]   A new approximation method in the problem of many electrons [J].
Hellmann, H .
JOURNAL OF CHEMICAL PHYSICS, 1935, 3 (01) :61-61
[9]  
HELLMANN H, 1936, J CHEM PHYS, V4, P325
[10]   A direct test of the validity of the use of pseudopotentials in molecules [J].
Kahn, L. R. ;
Goddard, W. A., III .
CHEMICAL PHYSICS LETTERS, 1968, 2 (08) :667-670
12