L1-regularization in quantum chemistry. The π-electron coupled cluster doubles theory
Abstract
The possibility of using of L1-regularization in description of the many electron wave function structure has been discussed. The analysis of the configurational structure in semiempirical coupled cluster doubles theory (CCD) and second order Moller-Plesset perturbation theory (MP2) is presented as an example. The ranging lists of electron excited configurations as an approximation to exact solution of certain approach can be obtained. The qualitative similarity of regularized solutions for the above mentioned theories is demonstrated.
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