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Theoretical and Computational Chemistry

(4)

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Working Paper

(4)

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Over 3 years

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Keywords

Natural Orbitals

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4 results in Keywords: Natural Orbitals

Theoretical and Computational Chemistry

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

Giovanni Li Manni, Daniel Kats, David Tew, Ali Alavi

Version 1 posted 15 October 2018

900

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Theoretical and Computational Chemistry

Small-occupation density functional correlation energy correction to wavefunction approximations

José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova

Version 1 posted 04 October 2023

248

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Theoretical and Computational Chemistry

The Orbital Picture of the First Dipole Hyperpolarizability from Many-Body Response Theory

Kaushik Nanda, Anna Krylov

Version 1 posted 03 March 2021

346

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Theoretical and Computational Chemistry

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

joshua wallace hollett, Pierre-Francois Loos

Version 1 posted 28 August 2019

760

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