Search

Inorganic Chemistry

Working Paper

Effect of Apical Ligands, Substituents and Oxidation States on the Electronic Structure of Co(III) Corrolates

Nicolas Neuman

Version 2 posted 15 September 2023

234

Downloads

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

150

Downloads

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

479

Downloads

Theoretical and Computational Chemistry

Working Paper

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Version 1 posted 08 January 2021

891

Downloads

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

351

Downloads

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

656

Downloads

1

Citations

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

209

Downloads

1

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

126

Downloads

Theoretical and Computational Chemistry

Working Paper

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi

Version 1 posted 16 May 2022

327

Downloads

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

330

Downloads

Refine Search

22 results in CASSCF in Keywords: CASSCF

Effect of Apical Ligands, Substituents and Oxidation States on the Electronic Structure of Co(III) Corrolates

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

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

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

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

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

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

22 results in Keywords: CASSCF