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Theoretical and Computational Chemistry

Working Paper

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu

Version 1 posted 09 May 2022

118

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Theoretical and Computational Chemistry

Working Paper

A Constrained CASSCF(2,2) Approach to Study Electron Transfer between a Molecule and Metal Cluster

Xinchun Wu, Junhan Chen, Joseph Subotnik

Version 1 posted 19 July 2024

129

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Theoretical and Computational Chemistry

Working Paper

Variational Active Space Selection with MC-PDFT

Daniel S. King, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 19 June 2023

305

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Theoretical and Computational Chemistry

Working Paper

CASNet: Learning Complete Active Space Orbitals using Message Passing Neural Networks

Ruard van Workum, Joao Malhado, Philipp Marquetand

Version 1 posted 28 June 2023

455

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Theoretical and Computational Chemistry

Working Paper

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Jingbai Li, Patrick Reiser, André Eberhard, Pascal Friederich, Steven Lopez

Version 1 posted 05 October 2020

644

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1

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Inorganic Chemistry

Working Paper

Revisiting the Electronic Structure of Cobalt-Porphyrin Nitrene and Carbene Radicals with NEVPT2-CASSCF Calculations: Doublet versus Quartet Ground States

Nicolaas P. van Leest, Bas de Bruin

Version 1 posted 22 March 2021

340

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Theoretical and Computational Chemistry

Working Paper

Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP

Rulin Feng, Igor Ying Zhang, Xin Xu

Version 1 posted 24 February 2023

190

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1

Citations

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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Inorganic Chemistry

Working Paper

A multiconfigurational approach to the electronic structure of electro-generated species of the Re2(μ- Ph2PCH2PPh2)(S2CNEt2)4 complex

Mohammed Obies

Version 2 posted 27 September 2022

169

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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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21 results in CASSCF in Keywords: CASSCF

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

A Constrained CASSCF(2,2) Approach to Study Electron Transfer between a Molecule and Metal Cluster

Variational Active Space Selection with MC-PDFT

CASNet: Learning Complete Active Space Orbitals using Message Passing Neural Networks

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Revisiting the Electronic Structure of Cobalt-Porphyrin Nitrene and Carbene Radicals with NEVPT2-CASSCF Calculations: Doublet versus Quartet Ground States

Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP

Boronated Cyanometallates

A multiconfigurational approach to the electronic structure of electro-generated species of the Re2(μ- Ph2PCH2PPh2)(S2CNEt2)4 complex

The Ranked-Orbital Approach to Selecting Active Spaces

21 results in Keywords: CASSCF