ALTERNATIVE TO PSEUDOPOTENTIALS - CORE-VALENCE APPROXIMATION SCHEME FOR MOLECULAR CALCULATIONS

被引:7
作者
CAMPBELL, JC [1 ]
HILLIER, IH [1 ]
SAUNDERS, VR [1 ]
机构
[1] SRC,DARESBURY LAB,WARRINGTON WA4 4AD,LANCASHIRE,ENGLAND
关键词
D O I
10.1016/0009-2614(80)85049-4
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:219 / 221
页数:3
相关论文
共 6 条
[1]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786
[2]   PSEUDOPOTENTIAL CALCULATION OF BONDING OF COPPER IN CU2 AND CUCL [J].
DIXON, RN ;
ROBERTSON, IL .
MOLECULAR PHYSICS, 1978, 36 (04) :1099-1112
[3]   NEW FOUNDATION FOR USE OF PSEUDOPOTENTIALS IN METALS [J].
GODDARD, WA .
PHYSICAL REVIEW, 1968, 174 (03) :659-&
[4]  
MURRELL JN, 1975, J CHEM SOC F2, V4, P890
[5]   CAUSSIAN BASIS SETS FOR FIRST AND SECOND ROW ATOMS [J].
ROOS, B ;
SIEGBAHN, P .
THEORETICA CHIMICA ACTA, 1970, 17 (03) :209-&
[6]  
SAUNDERS VR, 1976, ATMOL3 SRC RUTH LAB