An even-tempered basis set for 1H to 83Bi was constructed satisfying the guiding principle that Dirac-Fock-Roothaan (DFR) total energy (TE) monotonically decreases toward the numerical DF (NDF) TE as the expansion increases. An even-tempered basis set was assumed. The resulting sets gave |TE(DFR)-TE(NDF)|≤1×10-6hartree or any atoms less or equal to 83Bi. A practical set with 44, 44, 44, 36, 36, 32 and 32 for the respective symmetries was also proposed.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry