COMPACT BASIS-SETS FOR LCAO-LSD CALCULATIONS .1. METHOD AND BASES FOR SC TO ZN

被引：154

作者：

ANDZELM, J

RADZIO, E

SALAHUB, DR

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1985年 / 6卷 / 06期

关键词：

D O I：

10.1002/jcc.540060604

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：520 / 532

页数：13

共 35 条

[1] NONLOCAL APPROXIMATION TO EXCHANGE POTENTIAL AND KINETIC-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS [J].

ALONSO, JA ;

GIRIFALCO, LA .

PHYSICAL REVIEW B, 1978, 17 (10) :3735-3743

[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]

BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169

[5] 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

[6] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES - ADDENDUM [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4787-4788

[7] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6037-6045

[8] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[9] BINDING-ENERGY AND ELECTRONIC-STRUCTURE OF SMALL COPPER PARTICLES [J].

DELLEY, B ;

ELLIS, DE ;

FREEMAN, AJ ;

BAERENDS, EJ ;

POST, D .

PHYSICAL REVIEW B, 1983, 27 (04) :2132-2144

[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

← 1 2 3 4 →