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Theoretical and Computational Chemistry

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correlation energy

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5 results in Keywords: correlation energy

Theoretical and Computational Chemistry

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 13 April 2020

969

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Theoretical and Computational Chemistry

A Density-Based Basis-Set Correction for Wave Function Theory

Pierre-Francois Loos, Barthelemy Pradines, Anthony Scemama, Julien Toulouse, Emmanuel Giner

Version 1 posted 25 April 2019

772

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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

728

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Theoretical and Computational Chemistry

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version 1 posted 20 April 2023

326

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Theoretical and Computational Chemistry

A universally applicable method for disentangling the effect of individual noncovalent interactions on the binding energy

Ahmet Altun, Isaac Francois Leach, Frank Neese, Giovanni Bistoni

Version 1 posted 19 July 2024

421

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