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5 results in Keywords: Multireference calculations

Physical Chemistry

Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

Attila Tajti, Péter Szalay, Roman V. Kochanov, Vladimir G. Tyuterev

Version 1 posted 07 May 2020

343

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Inorganic Chemistry

Unravelling the Highest Magnetic Anisotropy Among All the nd-Shells in [WCp2]0 Metallocene

Sakshi Nain, Aritra Mukhopadhyaya, Md. Ehesan Ali

Version 1 posted 11 August 2023

223

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1

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Theoretical and Computational Chemistry

Exchange Interactions Induce Multiple Magnetic Relaxation Channels in Single Molecule Magnets

Sameer Gupta, Md. Ehesan Ali

Version 1 posted 17 October 2024

133

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Physical Chemistry

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Abhishek Mitra, Hung Pham, Riddhish Pandharkar, Matthew Hermes, Laura Gagliardi

Version 1 posted 04 October 2021

483

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Theoretical and Computational Chemistry

Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)

Mariusz Radon, Gabriela Drabik, Maciej Hodorowicz, Janusz Szklarzewicz

Version 1 posted 01 August 2024

186

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