1999•Journal of Computational ChemistryRequires access
Implementation of atomic basis set composed of 1s Gaussian and 1s Slater-type orbitals to carry out quantum mechanics molecular calculations
Juan C. Cesco, C. C. Denner, G. O. Giubergia, Ana Rosso, J. E. P�rez, F. S. Ortiz, Oscar E. Taurian, Rubén H. Contreras
Open publisher page 4 citations
Abstract
A mixed atomic basis set formed with ls Slater-type orbitals and 1s floating spherical Gaussian orbitals is implemented. Evaluation of multicenter integrals is carried out using a method based on expansion of binary products of atomic basis functions in terms of a complete basis set, and a systematic analysis is performed. The proposed algorithm is very stable and furnishes fairly good results for total energy and geometry. An LCAO-SCF test calculation is carried out on LiH. The trends observed show that there are some combinations of mixed orbitals that are appropriate to describe the system. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 604–609, 1999