COMPACT BASIS-SETS FOR LCAO-LSD CALCULATIONS .2. TESTS FOR CR-2 AND NI4

被引:31
作者
RADZIO, E
ANDZELM, J
SALAHUB, DR
机构
关键词
D O I
10.1002/jcc.540060605
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:533 / 537
页数:5
相关论文
共 21 条
[1]   COMPACT BASIS-SETS FOR LCAO-LSD CALCULATIONS .1. METHOD AND BASES FOR SC TO ZN [J].
ANDZELM, J ;
RADZIO, E ;
SALAHUB, DR .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (06) :520-532
[2]   COMPACT CONTRACTED GAUSSIAN-TYPE BASIS-SETS FOR HALOGEN ATOMS - BASIS-SET SUPERPOSITION EFFECTS ON MOLECULAR-PROPERTIES [J].
ANDZELM, J ;
KLOBUKOWSKI, M ;
RADZIOANDZELM, E .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (02) :146-161
[3]  
ANDZELM J, UNPUB
[4]  
ANDZELM J, J CHEM PHYS
[5]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[6]  
BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[7]   LCAO LOCAL-SPIN-DENSITY AND X-ALPHA CALCULATIONS FOR CR-2 AND MO-2 [J].
BAYKARA, NA ;
MCMASTER, BN ;
SALAHUB, DR .
MOLECULAR PHYSICS, 1984, 52 (04) :891-905
[8]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[9]   AN EXTENDED BASIS SET LCAO CHI-ALPHA TREATMENT OF NIH AND NI2 [J].
DUNLAP, BI ;
YU, HL .
CHEMICAL PHYSICS LETTERS, 1980, 73 (03) :525-529
[10]   1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999