| Title | Even-tempered slater-type orbitals revisited: From hydrogen to krypton |
| Publication Type | Journal Article |
| Year of Publication | 2004 |
| Authors | Chong, DP, Van Lenthe, E, Van Gisbergen, S, Baerends, EJ |
| Journal | Journal of Computational Chemistry |
| Volume | 25 |
| Pagination | 1030-1036 |
| Date Published | Jun |
| Type of Article | Article |
| ISBN Number | 0192-8651 |
| Keywords | basis sets, BASIS-SETS, even-tempered, MOLECULAR CALCULATIONS, Slater-type orbitals, STO |
| Abstract | Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set. (C) 2004 Wiley Periodicals, Inc. |
| URL | <Go to ISI>://000221011300003 |
