MINIMUM BASIS SETS OF SLATER-TRANSFORM-PREUSS FUNCTIONS FOR THE 1ST ROW ATOMS

被引：3

作者：

YURTSEVER, E

机构：

[1] Uniresität Bielefeld, Fakultät für Chemie

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 63卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)87027-X

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：

The analytical formulae for the one-center one- and two-electron integrals over Slater-transform-Preuss functions are given. The non-linear parameters are optimized for the minimum basis sets for the first-row atoms. the energies obtained are lower than those of single zeta, 4-31G and unconstrained 4G expansions and correspond to 99.96% of the Hartree-Fock energies. © 1979.

引用

页码：318 / 321

页数：4

共 20 条

[1] ABRAMOWITZ M, HDB MATH FUNCTIONS, P558
[2] NEW INTEGRAL TRANSFORM BASIS FUNCTION
BISHOP, DM
SCHNEIDER, BE
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (01) : 67 - 74
[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[4] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) : 5001 - +
[5] DIE BEHANDLUNG DES VIELTEILCHENPROBLEMS IN DER QUANTENCHEMIE MIT HILFE DER GAUSSSCHEN INTEGRALTRANSFORMATION
HOFACKER, L
PREUSS, H
[J]. ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1961, 16 (05): : 513 - 519
[6] PREUSS H, 1958, Z NATURFORSCH PT A, V13, P439
[7] PREUSS H, 1961, Z NATURFORSCH PT A, V16, P598
[8] INTERPRETATION OF CLOSED SHELL REPRESENTATIONS BY GAUSSIAN INTEGRAL TRANSFORMS WITH PURE GAUSSIAN FUNCTIONS
PREUSS, H
[J]. ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1970, A 25 (02): : 160 - &
[9] EVEN-TEMPERED ATOMIC ORBITALS .2. ATOMIC SCF WAVEFUNCTIONS IN TERMS OF EVEN-TEMPERED EXPONENTIAL BASES
RAFFENETTI, RC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) : 5936 - 5949
[10] STUDIES IN MOLECULAR STRUCTURE .1. SCOPE AND SUMMARY OF THE DIATOMIC MOLECULE PROGRAM
RANSIL, BJ
[J]. REVIEWS OF MODERN PHYSICS, 1960, 32 (02) : 239 - 244

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