COMPACT EFFECTIVE POTENTIALS AND EFFICIENT SHARED-EXPONENT BASIS-SETS FOR THE 1ST-ROW AND 2ND-ROW ATOMS

被引:2163
作者
STEVENS, WJ
BASCH, H
KRAUSS, M
机构
关键词
D O I
10.1063/1.447604
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:6026 / 6033
页数:8
相关论文
共 26 条
[1]   NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].
BARTHELAT, JC ;
DURAND, P ;
SERAFINI, A .
MOLECULAR PHYSICS, 1977, 33 (01) :159-180
[2]  
BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, P79
[3]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .4. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (03) :956-960
[4]  
BONIFACIC V, 1975, J CHEM PHYS, V62, P1509, DOI 10.1063/1.430614
[5]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .2. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1507-1508
[6]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786
[7]  
CHANDLER JP, 1976, QCPE, V13, P307
[8]   IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS [J].
CHRISTIANSEN, PA ;
LEE, YS ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) :4445-4450
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[10]  
Dunning T. H. J., 1977, MODERN THEORETICAL C, P1, DOI DOI 10.1007/978-1-4757-0887-5_1