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Published in

American Institute of Physics, The Journal of Chemical Physics, 20(144), p. 204113

DOI: 10.1063/1.4950757

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A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

Journal article published in 2016 by Michael Roemelt, Sheng Guo ORCID, Garnet K.-L. Chan
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N_2 and [Cu_2O_2(en)_2]^(2+) demonstrate some key properties of the method and indicate its capabilities.