A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...
The procedure of deriving ab initio effective core potentials (ECP) to incorporate the Coulomb and exchange effects as well as orthogonality constraints from the inner core elec...
Recently methods have been developed [L. R. Kahn, P. Baybutt, and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976)] to replace the core electrons of atoms by ab initio effective co...
A b initio calculations are performed on the electronic states of UF6, UF6+, and UF−6 using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP f...
Valence electron calculations on the low-lying electronic states of XeF, Xe2, and Xe2+ are reported using recently developed nonrelativistic and relativistic effective core pote...
h-index: Number of publications with at least h citations each.