EFFICIENT AND ACCURATE EXPANSION METHODS FOR MOLECULES IN LOCAL DENSITY MODELS

被引：467

作者：

DELLEY, B ^{[1
]}

ELLIS, DE ^{[1
]}

机构：

[1] NORTHWESTERN UNIV,DEPT CHEM,EVANSTON,IL 60201

来源：

JOURNAL OF CHEMICAL PHYSICS | 1982年 / 76卷 / 04期

关键词：

D O I：

10.1063/1.443168

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：1949 / 1960

页数：12

相关论文

共 23 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
Baerends, E. J.
Ellis, D. E.
Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51
[2] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
Baerends, E. J.
Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 52 - 59
[3] BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[4] SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS
BAERENDS, EJ
ROS, P
[J]. CHEMICAL PHYSICS, 1975, 8 (03) : 412 - 418
[5] BAERENDS EJ, COMMUNICATION
[6] DELLEY B, UNPUB INORG CHEM
[7] LOCALIZED-MUFFIN-TIN-ORBITAL BASIS FOR ATOMIC-CLUSTER CALCULATIONS WITHIN THE LOCAL-DENSITY FORMALISM
HARRIS, J
PAINTER, GS
[J]. PHYSICAL REVIEW B, 1980, 22 (06): : 2614 - 2625
[8] BASIS-SET EFFECTS IN THE QUANTUM-MECHANICAL DESCRIPTION OF TRANSITION-METAL COMPLEXES
HEIJSER, W
BAERENDS, EJ
ROS, P
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1980, 63 (01) : 109 - 120
[9] SOLID-STATE APPROACH TO THE ELECTRONIC-STRUCTURE OF MOLECULES - SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF O-2
KERKER, GP
ZUNGER, A
COHEN, ML
SCHLUTER, M
[J]. SOLID STATE COMMUNICATIONS, 1979, 32 (04) : 309 - 312
[10] ELECTRON DENSITIES FROM GAS-PHASE ELECTRON DIFFRACTION INTENSITIES .I. PRELIMINARY CONSIDERATIONS
KOHL, DA
BARTELL, LS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (07) : 2891 - &