Abf. Dasilva et al., ACCURATE AB-INITIO RELATIVISTIC DIRAC-FOCK-COULOMB CALCULATIONS ON HEAVY-ATOMS USING UNIVERSAL GAUSSIAN-BASIS SET, Canadian journal of chemistry, 71(10), 1993, pp. 1713-1715
A universal Gaussian basis set (UGBSII) is reported for ab initio rela
tivistic Dirac-Fock calculations on atoms and molecules. The Dirac-Foc
k-Coulomb energies obtained with this universal Gaussian basis set are
presented for the neutral heavy atoms Yb (Z = 70), W (Z = 74), Pb (Z
= 82), Ra (Z = 88), and Pu (Z = 94). The total Dirac-Fock-Coulomb ener
gies computed with the UGBSII, for all the systems, are in better agre
ement with the corresponding numerical finite-difference results than
those obtained with our previous universal Gaussian basis set (UGBSI).
The UGBSII represents a very accurate Gaussian basis set for relativi
stic Dirac-Fock atomic calculations.