A polynomial version of the generator coordinate Dirac-Fock method

被引：24

作者：

Haiduke, RLA ^{[1
]}

De Macedo, LGM ^{[1
]}

Barbosa, RC ^{[1
]}

Da Silva, ABF ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quin & Fis Mol, BR-13560970 Sao Carlos, SP, Brazil

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2004年 / 25卷 / 15期

关键词：

basis sets; Gaussian-type orbitals; generator coordinate; relativistic;

D O I：

10.1002/jcc.20115

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is introduced and applied to develop Adapted Gaussian Basis Sets (AGBS) for helium- and beryllium-like atomic species (He, Ne+8, Ar+16, Sn+48, Be, Ne+6, Ar+14 and Sn+46) and for Kr and Xe atoms. The Dirac-Fock-Coulomb and Dirac-Fock-Breit energies obtained with these basis sets are in excellent agreement with numerical finite-difference calculations. Moreover, the sizes of the AGBS generated here with the p-GCDF method are significantly smaller than the size of previous relativistic Gaussian basis sets. (C) 2004 Wiley Periodicals, Inc.

引用

页码：1904 / 1909

页数：6

共 50 条

[1] A generator coordinate version of the closed-shell Dirac-Fock equations
Jorge, FE
daSilva, ABF
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16): : 6278 - 6285
[2] Generator coordinate Dirac-Fock method for open-shell atomic systems
Malli, Gulzari L.
Ishikawa, Yasuyuki
Journal of Chemical Physics, 1998, 109 (20):
[3] The generator coordinate Dirac-Fock method for open-shell atomic systems
Malli, GL
Ishikawa, Y
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (20): : 8759 - 8763
[4] The generator coordinate Dirac-Fock method applied to helium-like atomic species
Jorge, FE
daSilva, ABF
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1997, 41 (04): : 235 - 238
[5] The generator coordinate Dirac-Fock method applied to beryllium-like atomic species
Jorge, FE
daSilva, ABF
CANADIAN JOURNAL OF CHEMISTRY, 1996, 74 (09) : 1748 - 1752
[6] Relativistic Gaussian basis sets obtained with a polynomial version of the generator coordinate Dirac-Fock method: ionization energies of some closed-shell atomic systems
Haiduke, RLA
de Macedo, LGM
Barbosa, RC
Morgon, NH
da Silva, ABF
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 103 (05) : 529 - 536
[7] Accurate universal gaussian basis set for helium through calcium generated with the generator coordinate Dirac-Fock method
Jorge, FE
daSilva, ABF
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 394 (2-3): : 101 - 106
[8] Relativistic Multiconfiguration Dirac-Fock Method
ATOMIC PROCESSES IN PLASMAS (APIP 2016), 2017, 1811
[9] On the inclusion of the Breit interaction term in the closed-shell generator coordinate Dirac-Fock formalism
Jorge, FE
daSilva, ABF
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (13): : 5503 - 5509
[10] PROJECTION OPERATOR IN THE MULTICONFIGURATION DIRAC-FOCK METHOD
INDELICATO, P
DESCLAUX, JP
PHYSICA SCRIPTA, 1993, T46 : 110 - 114

← 1 2 3 4 5 →