ENERGY OPTIMIZED GAUSSIAN-BASIS SETS FOR THE ATOMS TL-RN

被引:9
作者
FAEGRI, K
机构
来源
THEORETICA CHIMICA ACTA | 1987年 / 72卷 / 04期
关键词
D O I
10.1007/BF00529034
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:297 / 301
页数:5
相关论文
共 34 条
[1]   THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].
AHLRICHS, R ;
TAYLOR, PR .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) :315-324
[2]   RELATIVISTIC EFFECTS ON MOLECULAR-STRUCTURE - METHYL-DERIVATIVES OF THE 4TH MAIN-GROUP ELEMENTS [J].
ALMLOF, J ;
FAEGRI, K .
THEORETICA CHIMICA ACTA, 1986, 69 (5-6) :437-446
[3]   A VARIATIONAL APPROACH TO RELATIVISTIC EFFECTS IN LCAO CALCULATIONS [J].
ALMLOF, J ;
FAEGRI, K ;
GRELLAND, HH .
CHEMICAL PHYSICS LETTERS, 1985, 114 (01) :53-57
[4]   ELECTRONIC STATES OF PBS [J].
BALASUBRAMANIAN, K .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1443-1446
[5]   RELATIVISTIC CONFIGURATION-INTERACTION CALCULATIONS OF THE LOW-LYING STATES OF TIF [J].
BALASUBRAMANIAN, K .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3741-3746
[6]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[7]   ELECTRONIC-STRUCTURE FOR THE GROUND-STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS [J].
CHRISTIANSEN, PA ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (10) :5160-5163
[8]   APPROXIMATE RELATIVISTIC CORRECTIONS TO ATOMIC RADIAL WAVE-FUNCTIONS [J].
COWAN, RD ;
GRIFFIN, DC .
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1976, 66 (10) :1010-1014
[9]   BASIS SET SELECTION FOR MOLECULAR CALCULATIONS [J].
DAVIDSON, ER ;
FELLER, D .
CHEMICAL REVIEWS, 1986, 86 (04) :681-696
[10]   RELATIVISTIC CORRECTIONS FOR METHYLENE [J].
DAVIDSON, ER ;
FELLER, D ;
PHILLIPS, P .
CHEMICAL PHYSICS LETTERS, 1980, 76 (03) :416-417