New effective strategy of generating Gaussian-type geminal basis sets for correlation energy calculations

Bukowski, Robert; Jeziorski, Bogumił; Szalewicz, Krzysztof
January 1994
Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p1366
Academic Journal
Gaussian-type geminal basis sets for correlation energy calculations are usually obtained by optimization of the second-order energy functional. In the present work we propose a new strategy of generating the initial sets of geminals for these optimizations. Taking advantage of the information about the analytical structure of the second-order pair functions, this strategy produces reasonable starting values of the nonlinear geminal parameters, which lead to accurate second-order energies after only a short, crude reoptimization.


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