CCSD QR using local filter and pairwise algorithm #84
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added 10 commits
July 31, 2025 11:03
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lothian
approved these changes
Aug 13, 2025
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Description
Implementation of the CCSD quadratic response function (QR) to compute first electric dipole hyperpolarizability (Second Harmonic Generation and Optical Refractivity) with a local filter (simulation code) and pairwise algorithm for LPNO
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