A Gaussian-type function (GTF) set without a prolapse (variation collapse) is generated for the Dirac-Fock-Roothaan (DFR) equation. The test atom was mercury. The number of primitive GTFs used is between 7 and 62 (abbreviated as 7-62), 6-62, 6-62, 4-36, 4-36, 3-36, and 3-36 for s+, p-, p+, d-, d+,f-, and f+ symmetries. The respective exponent parameters were determined with even-tempered manner, which requires the minimum and maximum exponents for the respective symmetries. We prepared several sets of these. The total energy (TE) given by the numerical DF (NDF) is -19648.849250 hartree; one of the present sets with largest number of expansion terms gave -19648.849251 hartree. The error (ΔTE) relative to the NDR TE is quite small. We then applied this set to the inert gas atoms Ne (10), Ar (18), Kr (36), Xe (54), Rn (86), and No (102), and also to Es (99) as the representative of the open shell atoms. The absolute values of ΔTE were at most 2.8 × 10-6 hartree, showing the potential of this set as a universal set.
|Number of pages||6|
|Journal||Journal of Computational Chemistry|
|Publication status||Published - Nov 30 2003|
All Science Journal Classification (ASJC) codes
- Safety, Risk, Reliability and Quality