Programs for the evaluation of nuclear attraction integrals with B functions

Published: 1 January 1993| Version 1 | DOI: 10.17632/9dt8yxhms6.1
H.H.H. Homeier, E.O. Steinborn


Abstract The evaluation of nuclear attraction integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] has been programmed. The programs are based on a number of relatively compact general formulas for molecular integrals with B functions. These formulas can be derived using the Fourier transform method. B functions are particularly well suited for this method because they possess a very simple Fourier transform. Other ETO's lik... Title of program: D_INT Catalogue Id: ACNV_v1_0 Nature of problem Nuclear attraction integrals have to be computed in ab initio quantum chemical LCAO and one-centre calculations. It is advantageous to use a basis set of B functions [2] because these functions are exponential- type orbitals (ETO's) and, hence, allow to describe correctly the nuclear cusps and the large-distance behaviour of the wavefunctions. This entails that relatively small ETO basis sets are required as compared to Gaussian basis sets. Also, for molecular integrals with B functions relative ... Versions of this program held in the CPC repository in Mendeley Data ACNV_v1_0; D_INT; 10.1016/0010-4655(93)90042-B This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics