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Theoretical and Computational Chemistry

Working Paper

Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

Yoshio Nishimoto

Version 2 posted 10 February 2020

615

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Physical Chemistry

Working Paper

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

Yoshio Nishimoto

Version 2 posted 01 August 2019

698

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Theoretical and Computational Chemistry

Working Paper

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Version 1 posted 08 January 2021

866

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Theoretical and Computational Chemistry

Working Paper

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Jacob Wardzala, Daniel King, Lawal Ogunfowora, Brett Savoie, Laura Gagliardi

Version 1 posted 08 December 2023

321

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Theoretical and Computational Chemistry

Working Paper

Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals

Manami Hayashi, Masaaki Saitow, Kazuma Uemura, Takeshi Yanai

Version 1 posted 22 February 2024

208

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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

246

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Theoretical and Computational Chemistry

Working Paper

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Daniel King, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 15 June 2022

404

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Physical Chemistry

Working Paper

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Abhishek Mitra, Hung Pham, Riddhish Pandharkar, Matthew Hermes, Laura Gagliardi

Version 1 posted 04 October 2021

483

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Inorganic Chemistry

Working Paper

Boronated Cyanometallates

Brendon McNicholas, Cherish Nie, Anex Jose, Paul Oyala, Michael Takase, Larry Henling, Alexandra Barth, Alessio Amaolo, Ryan Hadt, Edward Solomon, Jay Winkler, Harry Gray, Emmanuelle Despagnet-Ayoub

Version 3 posted 30 August 2022

454

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Theoretical and Computational Chemistry

Working Paper

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Gabriela Drabik, Mariusz Radoń

Version 1 posted 24 January 2024

136

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11 results in NEVPT2 in Keywords: NEVPT2

Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

The Ranked-Orbital Approach to Selecting Active Spaces

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals

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

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Boronated Cyanometallates

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

11 results in Keywords: NEVPT2