THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2

被引：79

作者：

AHLRICHS, R

SCHARF, P

JANKOWSKI, K

机构：

来源：

CHEMICAL PHYSICS | 1985年 / 98卷 / 03期

关键词：

D O I：

10.1016/0301-0104(85)87094-4

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

页码：381 / 386

页数：6

共 18 条

[11]

LISCHKA H, 1981, INT J QUANTUM CHEM, P91

[12] A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH [J].

ROOS, BO ;

TAYLOR, PR ;

SIEGBAHN, PEM .

CHEMICAL PHYSICS, 1980, 48 (02) :157-173

[13] A SIMPLE METHOD FOR THE EVALUATION OF THE 2ND-ORDER PERTURBATION ENERGY FROM EXTERNAL DOUBLE-EXCITATIONS WITH A CASSCF REFERENCE WAVEFUNCTION [J].

ROOS, BO ;

LINSE, P ;

SIEGBAHN, PEM ;

BLOMBERG, MRA .

CHEMICAL PHYSICS, 1982, 66 (1-2) :197-207

[14] ELECTRONIC-STRUCTURE AND BONDING IN THE GROUND-STATE OF CU-2 [J].

SCHARF, P ;

BRODE, S ;

AHLRICHS, R .

CHEMICAL PHYSICS LETTERS, 1985, 113 (05) :447-450

[15]

SCHARF P, UNPUB CHEM PHY

[16] IMPORTANCE OF ANGULAR CORRELATIONS BETWEEN ATOMIC ELECTRONS [J].

SCHWARTZ, C .

PHYSICAL REVIEW, 1962, 126 (03) :1015-&

[17] THE EXTERNALLY CONTRACTED CI METHOD APPLIED TO N-2 [J].

SIEGBAHN, PEM .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (06) :1869-1889

[18] 4TH-ORDER MB-RSPT CALCULATIONS OF THE SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVE OF F2 [J].

URBAN, M ;

NOGA, J ;

KELLO, V .

THEORETICA CHIMICA ACTA, 1983, 62 (06) :549-562

← 1 2 →