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

Roemelt, Michael; Guo, Sheng; Chang, G. K.-L.

doi:10.1063/1.4950757

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

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Roemelt, Michael
Research Group Roemelt, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum;
Frick Laboratory, Department of Chemistry;

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Roemelt, M., Guo, S., & Chang, G.-K.-L. (2016). A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions. The Journal of Chemical Physics, 144(20), 204113/1-204113/12. doi:10.1063/1.4950757.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-A477-9

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 N₂ and [Cu₂O₂(en)₂]²⁺ demonstrate some key properties of the method and indicate its capabilities.