CONVERGENCE OF LCAO DENSITY-MATRICES IN HARTREE-FOCK CALCULATIONS ON EXTENDED MODEL CHAINS

被引:12
作者
DELHALLE, J [1 ]
机构
[1] FAC UNIV NOTRE DAME PAIX,CHIM THEOR APPL LAB,B-5000 NAMUR,BELGIUM
关键词
D O I
10.1002/qua.560260511
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:717 / 723
页数:7
相关论文
共 15 条
[1]  
ANDRE JM, 1967, INT J QUANTUM CHEM, V1, P427
[2]   MULTIPOLE EXPANSION IN TIGHT-BINDING HARTREE-FOCK CALCULATIONS FOR INFINITE-MODEL POLYMERS [J].
DELHALLE, J ;
PIELA, L ;
BREDAS, JL ;
ANDRE, JM .
PHYSICAL REVIEW B, 1980, 22 (12) :6254-6267
[3]  
DELHALLE J, UNPUB PHYS REV B
[4]  
DELRE G, 1967, PHYS REV, V155, P977
[5]  
Edwards R.E., 1967, FOURIER SERIES MODER, V1
[6]   ABINITIO CRYSTAL ORBITAL METHOD [J].
KERTESZ, M .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1976, 41 (02) :107-123
[7]  
Mangulis V., 1965, HDB SERIES SCI ENG
[8]  
MONKHORST H, 1981, PHYS REV B, V24, P3025
[9]   ON THE BEHAVIOR OF EXCHANGE IN RESTRICTED HARTREE-FOCK-ROOTHAAN CALCULATIONS FOR PERIODIC POLYMERS [J].
PIELA, L ;
ANDRE, JM ;
FRIPIAT, JG ;
DELHALLE, J .
CHEMICAL PHYSICS LETTERS, 1981, 77 (01) :143-150
[10]   AN ERROR ANALYSIS FOR HARTREE-FOCK CRYSTAL ORBITAL CALCULATIONS [J].
SUHAI, S ;
BAGUS, PS ;
LADIK, J .
CHEMICAL PHYSICS, 1982, 68 (03) :467-471