35. A basis sets composed of only 1s Slater Orbitals and 1s Gaussian Orbitals to perform molecular calculations

J. E. PÉREZ; O.E. TAURIAN; J. C. CESCO; A. E. ROSSO; C. C. DENNER; C. ALTURRIA; F. S. ORTIZ; A. BOUFERGUENE

Advances in Quantum Chemistry 67, Molecular Electronic Structure Theory

Academic Press

Lugar: Oxford; Año: 2014; p. 55 - 64

This work introduces molecular basis sets considering only 1s Slater orbitals and 1sGaussian orbitals. The main purpose is the construction of a stable atomic model, to beuseful for carrying out molecular calculations; among many possibilities, a tetrahedralstructure is proposed. With these tetrahedral structures, together with a few floating 1sGaussian orbitals, a molecular geometry optmization is performed. Test calculations, atthe level of SCF-LCAO, for the molecules of OH2 and SH2, are presented; they show theproper trend, i.e., very different optimized geometrical parameters.