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6 results in Keywords: Electron correlation

Theoretical and Computational Chemistry

Working Paper

Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Møller-Plesset Perturbation Theory

Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu

Version 2 posted 01 February 2021

350

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Theoretical and Computational Chemistry

Working Paper

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

Version 1 posted 17 February 2021

387

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Theoretical and Computational Chemistry

Working Paper

Small-occupation density functional correlation energy correction to wavefunction approximations

José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova

Version 1 posted 04 October 2023

166

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Theoretical and Computational Chemistry

Working Paper

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

Tsubasa Iino, Toru Shiozaki, Takeshi Yanai

Version 2 posted 06 December 2022

375

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Theoretical and Computational Chemistry

Working Paper

Chemistry of Cyclo-[2n]-Carbon: A Many-Particle Quantum Mechanics Investigation

Xi Chen, Xueyuan Yan, Zihan Liu, Tao Yuan, Caijie Bu, Yunlong Shang, Han Xiao, Yong Wu, Haiyan Wei, Jiawei Xu

Version 2 posted 08 November 2023

214

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Theoretical and Computational Chemistry

Working Paper

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai

Version 1 posted 25 January 2023

192

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6 results in Electron correlation in Keywords: Electron correlation

Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Møller-Plesset Perturbation Theory

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

Small-occupation density functional correlation energy correction to wavefunction approximations

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

Chemistry of Cyclo-[2n]-Carbon: A Many-Particle Quantum Mechanics Investigation

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

6 results in Keywords: Electron correlation