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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

469

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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

856

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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

638

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

507

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1

Citations

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

335

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Theoretical and Computational Chemistry

Working Paper

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

Giovanni Li Manni, Oskar Weser, Niklas Liebermann, Daniel Kats, Ali Alavi

Version 1 posted 17 January 2022

320

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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

434

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Theoretical and Computational Chemistry

Working Paper

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Elisa Pieri, Alice R. Walker, Mingning Zhu, Todd J. Martínez

Version 1 posted 07 November 2023

335

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2

Citations

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

302

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Theoretical and Computational Chemistry

Review

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens

Version 2 posted 04 June 2024

222

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21 results in CASSCF in Keywords: CASSCF

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

The Ranked-Orbital Approach to Selecting Active Spaces

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

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

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

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

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Variational Active Space Selection with MC-PDFT

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

21 results in Keywords: CASSCF