SPLINE REPRESENTATION .1. LINEAR SPLINE BASES FOR ATOMIC CALCULATIONS

被引:26
作者
GILBERT, TL [1 ]
BERTONCINI, PJ [1 ]
机构
[1] ARGONNE NATL LAB, ARGONNE, IL 60439 USA
关键词
D O I
10.1063/1.1682457
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
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页码:3026 / 3036
页数:11
相关论文
共 25 条
[2]  
Ahlberg J., 1967, THEORY SPLINES THEIR
[3]   EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4 [J].
AVERILL, FW ;
ELLIS, DE .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6412-6418
[4]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[5]   EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5956-5965
[6]   EVEN-TEMPERED ATOMIC ORBITALS .4. ATOMIC ORBITAL BASES WITH PSEUDOSCALING CAPABILITY FOR MOLECULAR CALCULATIONS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5966-5977
[7]  
de Boor C., 1972, Journal of Approximation Theory, V6, P50, DOI 10.1016/0021-9045(72)90080-9
[8]   Discrete variational method for the energy-band problem with general crystal potentials [J].
Ellis, D. E. ;
Painter, G. S. .
PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898
[9]  
Ellis D. E., 1971, COMPUTATIONAL METHOD, P271
[10]  
ELLIS DE, 1968, INT J QUANTUM CHEM, V2, P35