Programs for the evaluation of overlap integrals with B functions

Published: 1 January 1992| Version 1 | DOI: 10.17632/pb8zdxzkxx.1
H.H.H. Homeier, E.J. Weniger, E.O. Steinborn


Abstract Programs for the evaluation of overlap integrals and some related integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] are presented. B functions possess a very simple Fourier transform which results in relatively compact general formulas for molecular integrals derivable using the Fourier transform method. In addition, molecular integrals for the more common Slater-type orbitals (STO's) and other ETO's can be writt... Title of program: S_INT Catalogue Id: ACJU_v1_0 Nature of problem Overlap integrals and matrix elements of the kinetic energy operator have to be computed in ab initio and semi-empirical quantum chemical calculations using any basis set. A basis set of B functions offers the advantage that these functions - being expotential-type orbitals (ETO's) - can represent the nuclear cusp and the correct large-distance behaviour of the wavefunctions. Consequently smaller basis sets are required than for Gaussian-type orbitals. As compared to other types of ETO's, B func ... Versions of this program held in the CPC repository in Mendeley Data ACJU_v1_0; S_INT; 10.1016/0010-4655(92)90154-Q This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics