How to do CCSD calculation with localized molecular orbitals in PySCF?

Prasanta Bandyopadhyay @Prasanta-Bandyopadhyay

08 December 2023 0 3K Report

Hello everyone,

One can obtain the canonical HF orbitals and localize them by Pipek, Ruedenberg or Boys method to obtain Localized Molecular Orbitals (LMO). One can perform CCSD calculations with these localized orbitals, which is computationally advantageous.

I am looking for an example to do a CCSD calculation with localized orbitals in PySCF. Any help is welcome.

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