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Simplified procedure for calculation and parametrisation of tight binding integrals

โœ Scribed by J Ashkenazi; M Weger

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
678 KB
Volume
33
Category
Article
ISSN
0022-3697

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Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals
โœ Jan P. Hansen; Alain Dubois ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 516 KB

The fourier transform method for calculation of atomic and molecular two-centre integrals is used to calculate both analytically and numerically one-and two-centre Coulombic integrals. The subroutines are programmed in Fortran and based on a previously published code, using algebraic manipulation te