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Physical Chemistry

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

501

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Theoretical and Computational Chemistry

An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark

Amrita Manna, Bhavnesh Jangid, Rakesh Pant, Achintya Kumar Dutta

Version 2 posted 24 April 2024

282

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