Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface-Reference-Cited by-同舟云学术

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Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface

Published:2024-09-04 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ibele Lea M.¹^ORCID,Memhood Arshad²,Levine Benjamin G.²^ORCID,Avagliano Davide³^ORCID

Affiliation:

1. CNRS, Institut de Chimie Physique UMR8000, Université Paris-Saclay, 91405 Orsay, France

2. Department of Chemistry, Institute for Advanced Computational Science, Stony Brook, New York 11794, United States

3. Chimie ParisTech, CNRS, Institute of Chemistry for Life and Health Sciences (iCLeHS UMR 8060), PSL University, 75005 Paris, France

Funder

Agence Nationale de la Recherche

National Science Foundation

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00855

Reference74 articles.

1. Molecular Photochemistry: Recent Developments in Theory

2. What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm

3. Ab Initio Nonadiabatic Quantum Molecular Dynamics

4. Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

5. Full quantum mechanical molecular dynamics using Gaussian wavepackets

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