https://github.com/akimovlab/project_tio2_water_methods_assessment

Host: GitHub
Owner: AkimovLab
Language: Python
Default Branch: main
Size: 1.2 GB

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CITATION.cff file
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codemeta.json file
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.zenodo.json file
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DOI references
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Scientific vocabulary similarity
Low similarity (2.2%) to scientific vocabulary

Last synced: 9 months ago · JSON representation

Repository

Created over 2 years ago · Last pushed almost 2 years ago

Readme

This project methodology is composed by 4 sequential steps:

(i) generation of the nuclear guiding trajectory through Molecular Dynamics (MD);
(ii) computation of TD-DFT excitations;
(iii) computation of nonadiabatic couplings (NACs);
(iv) running the nonadiabatic molecular dynamics (NA-MD). In this way, the four directories contain the inputs and scripts required to run each step + some key outputs and extra scripts for visualizing some of the results.