J. Rychlewski et al., THE EQUIVALENCE OF EXPLICITLY CORRELATED SLATER AND GAUSSIAN FUNCTIONS IN VARIATIONAL QUANTUM-CHEMISTRY COMPUTATIONS - THE GROUND-STATE OF H-2, Chemical physics letters, 229(6), 1994, pp. 657-660
It is demonstrated that variational calculations based on explicitly c
orrelated Gaussian functions for the hydrogen molecule in its ground s
tate lead to energies of the same level of accuracy as those based on
the Kolos-Wolniewicz functions. The energies obtained are the lowest r
eported so far, in contrast to the well-known bad asymptotic propertie
s of Gaussian functions.