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5 results in Keywords: multiconfigurational

Theoretical and Computational Chemistry

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

Electronic Structure Methods for Simulating Flavin’s Spectroscopy and Photophysics: Comparison of Multi-Reference, Single-Reference, and TD-DFT Methods

Mohammad Pabel Kabir, Paulami Ghosh, Samer Gozem

Version 1 posted 06 June 2024

187

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Organic Chemistry

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

Version 2 posted 23 November 2022

434

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Physical Chemistry

Interpreting the antibonding nature between Cu and O$_2$ in two copper enzyme models from computational X-ray absorption spectra at the Cu L$_{2,3}$-edge

Sheng-Yu Wang, Jun-Rong Zhang, Meiyuan Guo, Weijie Hua

Version 1 posted 30 May 2023

110

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Theoretical and Computational Chemistry

FCIQMC–CASPT2 with Imaginary–Time–Averaged Wave Functions

Arta Safari, Robert Anderson, Ali Alavi, Giovanni Li Manni

Version 1 posted 01 November 2024

145

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