Title of article
Calculation of many-centre two-electron molecular integrals with STO Original Research Article
Author/Authors
J. Fern?ndez Rico، نويسنده , , R. L?pez، نويسنده , , I. Ema، نويسنده , , G. Ram?rez، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 1997
Pages
9
From page
216
To page
224
Abstract
A program for the calculation of two-electron molecular integrals between real Slater-type orbitals (STO) is reported.The program is mainly intended for comparison purposes, to analyze and test the results provided by other algorithms. However, it can be used in actual molecular calculations of small systems. The integrals are obtained by means of Gaussian expansions of the STO. Expansions that enable to attain an accuracy of at least ten decimal places in the integrals are included.
Keywords
Molecular integrals , multicenter integrals , Two-electron integrals , Gussian expansions , STO-nG expansions , 31.15.-p , 02.60.Gf , Slater-type orbitals , Exponential-declining orbitals
Journal title
Computer Physics Communications
Serial Year
1997
Journal title
Computer Physics Communications
Record number
1134478
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