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A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory

J. Wayne Mullinax, Elvis Maradzike, Lauren N. Koulias, Mohammad Mostafanejad, Evgeny Epifanovsky, Gergely Gidofalvi, Eugene DePrince

Version 1 posted 26 July 2019

515

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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

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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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

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

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

Version 1 posted 26 December 2019

470

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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

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

Chemical bond overlap descriptors from multiconfiguration wavefunctions

Carlos Santos-Jr, Renaldo Moura Jr.

Version 1 posted 10 October 2023

147

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2

Citations

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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21 results in casscf in Keywords: casscf

A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory

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

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

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

The Ranked-Orbital Approach to Selecting Active Spaces

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

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

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Chemical bond overlap descriptors from multiconfiguration wavefunctions

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

21 results in Keywords: casscf