Accurate universal gaussian basis set for all atoms of the periodic table

被引:156
作者
de Castro, EVR [1 ]
Jorge, FE
机构
[1] Univ Fed do Espirito Santo, Dept Quim CCE, BR-29060900 Vitoria, ES, Brazil
[2] Univ Fed do Espirito Santo, Dept Fis CCE, BR-29060900 Vitoria, ES, Brazil
关键词
D O I
10.1063/1.475959
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
We have applied a discretized version of the generator coordinate Hartree-Fock method to generate a universal Gaussian basis set for the atoms from H through Lr. In general, for He to Rn the ground state Hartree-Fock total energy results obtained with our universal Gaussian basis set are lower than the corresponding ones obtained by Clementi et al. using larger atom-optimized geometrical Gaussian basis sets. For the atoms from H through Lr we have obtained ground state energy values with at least seven digits of accuracy (except for Pm, with six digits), in comparison with the corresponding ten digits of the numerical Hartree-Fock total energy results. (C) 1998 American Institute of Physics.
引用
收藏
页码:5225 / 5229
页数:5
相关论文
共 22 条
[1]   HARTREE-FOCK AND ROOTHAAN-HARTREE-FOCK ENERGIES FOR THE GROUND-STATES OF HE THROUGH XE [J].
BUNGE, CF ;
BARRIENTOS, JA ;
BUNGE, AV ;
COGORDAN, JA .
PHYSICAL REVIEW A, 1992, 46 (07) :3691-3696
[2]  
CLEMENTI E, 1991, MOTECC MODERN TECHNI
[3]   UNIVERSAL GAUSSIAN AND SLATER-TYPE BASIS-SETS FOR ATOMS HE TO AR BASED ON AN INTEGRAL VERSION OF THE HARTREE-FOCK EQUATIONS [J].
DACOSTA, HFM ;
TRSIC, M ;
MOHALLEM, JR .
MOLECULAR PHYSICS, 1987, 62 (01) :91-95
[4]   UNIVERSAL GAUSSIAN AND SLATER-TYPE BASES FOR ATOMS H TO XE BASED ON THE GENERATOR-COORDINATE HARTREE-FOCK METHOD .1. GROUND AND CERTAIN LOW-LYING EXCITED-STATES OF THE NEUTRAL ATOMS [J].
DASILVA, ABF ;
DACOSTA, HFM ;
TRSIC, M .
MOLECULAR PHYSICS, 1989, 68 (02) :433-445
[5]  
FROESEFISHER C, 1977, HARTREEFOCK METHOD A
[6]   COLLECTIVE MOTIONS IN NUCLEI BY THE METHOD OF GENERATOR COORDINATES [J].
GRIFFIN, JJ ;
WHEELER, JA .
PHYSICAL REVIEW, 1957, 108 (02) :311-327
[7]   THE WELL-TEMPERED GTF BASIS-SETS AND THEIR APPLICATIONS IN THE SCF CALCULATIONS ON N-2, CO, NA-2, AND P-2 [J].
HUZINAGA, S ;
KLOBUKOWSKI, M ;
TATEWAKI, H .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1985, 63 (07) :1812-1828
[8]  
Jorge FE, 1997, J COMPUT CHEM, V18, P1565, DOI 10.1002/(SICI)1096-987X(199710)18:13<1565::AID-JCC1>3.0.CO
[9]  
2-P
[10]   Accurate universal Gaussian basis set for hydrogen through lanthanum generated with the generator coordinate Hartree-Fock method [J].
Jorge, FE ;
deCastro, EVR ;
DaSilva, ABF .
CHEMICAL PHYSICS, 1997, 216 (03) :317-321