L1-regularized solutions of coupled cluster theory equations. Test system F2
Abstract
A recently proposed L1-regularization of coupled cluster theory solutions has been tested. The wave function structure and potential energy curve of F2 diatomic molecule was analyzed. It was shown that even for large values of regularization parameter, when the size of amplitude space significantly reduced, the computational method gives qualitatively correct description of dissociation process. Among the different obtained values the nonparallelity errors have been calculated for approximate L1-solutions by using several points at the potential energy curves. It was demonstrated that approximate potential curves rather similar to exact CCSD curve.
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