An efficient ab initio gradient program |
| |
Authors: | Péter Pulay |
| |
Institution: | (1) Department of General and Inorganic Chemistry, Eötvös L. University, Muzeum körut 6-8, H-1088 Budapest, Hungary |
| |
Abstract: | An ab initio Hartree-Fock gradient program is described. It is characterized by (1) efficiency of the gradient evaluation, and (2) capability of handling higher angular momentum (d andf) basis functions. The latter are constructed from shifted Cartesian Gaussian p-type primitives. A satisfactory solution is presented for the problems connected with the neglect of small integrals in a gradient program. Methods for increasing the efficiency of the SCF procedure are discussed. |
| |
Keywords: | Gradient program ab initio " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
本文献已被 SpringerLink 等数据库收录! |