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Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals

✍ Scribed by Jan P. Hansen; Alain Dubois

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
516 KB
Volume
67
Category
Article
ISSN
0010-4655

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✦ Synopsis

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 techniques. The present package can be directly included in atomic-collision or molecular-structure codes.

πŸ“œ SIMILAR VOLUMES

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Fourier transform method for calculation of atomic and molecular two-centre integrals is programmed in Fortran, using algebraic manipulation techniques. The subroutines can be directly included in numerical codes and provide efficient and general methods for the calculation of two-centre integrals f

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In a previous article (J. Fernandez Rico, R. Upez and G. Ramirez, J. Comp. Chem., 9, 790 (1988)) we have proposed the calculation of molecular integrals involving STOs by means of some recurrence relations which use two sets (h and H) of overlap integrals (basic matrices). In the present paper, we d

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The new translation method for Slater-type orbitals (STOs) previously tested in the case of the overlap integral is extended to the calculation of two-center two-electron molecular integrals. The method is based on the exact translation of the regular solid harmonic part of the orbital followed by t