A straightforward improvement of AB initio SCF wavefunctions |
| |
Authors: | R Nalfwajski A Gołȩbiewski |
| |
Institution: | Department of Theoretical Chemistry, Jagellonian University, Cracow, Poland |
| |
Abstract: | A way of estimating SCF MO's in terms of a large uncontracted basis set from known SCF MO's in terms of a small uncontracted basis set is suggested by using the principle of maximum overlap of both kinds of molecular orbitals. A significant improvement of contours and one-electron properties is observed from the test calculations for H2O. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |