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13 results in Keywords: caspt2

Inorganic Chemistry

Working Paper

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Toru Shiozaki, Bess Vlaisavljevich

Version 2 posted 07 December 2021

506

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Theoretical and Computational Chemistry

Working Paper

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Arta A. Safari, Giovanni Li Manni, Robert J. Anderson

Version 1 posted 28 July 2023

157

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Theoretical and Computational Chemistry

Working Paper

Regularized CASPT2: an intruder-state-free approach

Stefano Battaglia, Lina Fransén, Ignacio Fdez. Galván, Roland Lindh

Version 2 posted 28 June 2022

383

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Theoretical and Computational Chemistry

Working Paper

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

Yoshio Nishimoto

Version 3 posted 05 May 2021

529

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Theoretical and Computational Chemistry

Working Paper

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

Giovanni Li Manni, Daniel Kats, David Tew, Ali Alavi

Version 1 posted 15 October 2018

861

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Theoretical and Computational Chemistry

Working Paper

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi

Version 1 posted 13 September 2021

548

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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

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Theoretical and Computational Chemistry

Working Paper

Molecular Geometry and Electronic Structure of Copper Corroles

Rina Bhowmick, Sabyasachi Roy Chowdhury, Bess Vlaisavljevich

Version 1 posted 29 May 2023

213

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Citations

Theoretical and Computational Chemistry

Working Paper

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Gustavo Cárdenas, Juan Jose Nogueira

Version 1 posted 04 September 2020

589

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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

157

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Citations

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13 results in caspt2 in Keywords: caspt2

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

Regularized CASPT2: an intruder-state-free approach

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

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

Molecular Geometry and Electronic Structure of Copper Corroles

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

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

13 results in Keywords: caspt2