ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD

被引:57
作者
CHANG, TC [1 ]
HABITZ, P [1 ]
PITTEL, B [1 ]
SCHWARZ, WHE [1 ]
机构
[1] UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
来源
THEORETICA CHIMICA ACTA | 1974年 / 34卷 / 04期
关键词
D O I
10.1007/BF02399014
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:263 / 275
页数:13
相关论文
共 29 条
[1]   GENERAL THEORY OF PSEUDOPOTENTIALS [J].
AUSTIN, BJ ;
SHAM, LJ ;
HEINE, V .
PHYSICAL REVIEW, 1962, 127 (01) :276-&
[2]   APPROXIMATE RELATIVISTIC CORRECTION FOR 10-18 ELECTRONS IN ATOMS [J].
CLEMENTI, E .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1964, 12 (01) :18-&
[3]   CORRELATION ENERGY FOR ATOMIC SYSTEMS [J].
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (09) :2248-&
[5]  
CLEMENTI E, 1964, PHYS REV A, V133, P1295
[6]  
CORRINGTON PJ, 1973, MOL PHYS, V26, P705
[7]  
DESCLAUX JP, 1973, ATOMIC DATA NUCLEAR, V12, P312
[8]   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
[9]   AB-INITIO EFFECTIVE POTENTIALS FOR USE IN MOLECULAR CALCULATIONS [J].
KAHN, LR ;
GODDARD, WA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) :2685-&
[10]   VALENCE-ELECTRON-ONLY CALCULATIONS OF ELECTRONIC-STRUCTURE [J].
KLEINER, M ;
MCWEENY, R .
CHEMICAL PHYSICS LETTERS, 1973, 19 (04) :476-479