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Category: Physical Chemistry

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

, Authors: Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

435

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Category: 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

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

Version 2 posted 24 April 2024

86

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ISSN 2573-2293 (Online) ChemRxiv Archive

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