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Theoretical and Computational Chemistry

Working Paper

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

Tomas Bucko, Monika Gešvandtnerová, Dario Rocca

Version 2 posted 02 July 2020

1,110

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Theoretical and Computational Chemistry

Working Paper

Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory

Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon

Version 1 posted 20 June 2022

339

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Theoretical and Computational Chemistry

Working Paper

Repartitioning the Hamiltonian in Many-Body Second-Order Brillouin-Wigner Perturbation Theory: Uncovering New Size-Consistent Models.

Linus Bjarne Dittmer, Martin Head-Gordon

Version 1 posted 04 October 2024

176

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Theoretical and Computational Chemistry

Working Paper

Dispersion energy from the time-independent coupled-clusters polarization propagator

Piotr Zuchowski, Robert Moszynski

Version 1 posted 05 September 2022

155

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Theoretical and Computational Chemistry

Working Paper

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

joshua wallace hollett, Pierre-Francois Loos

Version 1 posted 28 August 2019

721

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Theoretical and Computational Chemistry

Working Paper

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon

Version 1 posted 25 October 2021

576

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Theoretical and Computational Chemistry

Working Paper

A Model of Pre-reaction Complexes

YILMAZ OZKILIC

Version 2 posted 28 August 2023

207

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Theoretical and Computational Chemistry

Working Paper

Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes

Braden Weight, Ming Zheng, Sergei Tretiak

Version 1 posted 24 November 2022

217

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1

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Theoretical and Computational Chemistry

Working Paper

Perturbative expansion of non-orthogonal product approach for charge-transfer states

Ilya Glebov, Vladimir Poddubnyy, Daniil Khokhlov

Version 2 posted 09 August 2022

261

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9 results in perturbation theory in Keywords: perturbation theory

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory

Repartitioning the Hamiltonian in Many-Body Second-Order Brillouin-Wigner Perturbation Theory: Uncovering New Size-Consistent Models.

Dispersion energy from the time-independent coupled-clusters polarization propagator

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

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

A Model of Pre-reaction Complexes

Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes

Perturbative expansion of non-orthogonal product approach for charge-transfer states

9 results in Keywords: perturbation theory