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

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.