dftbplus
Here are 10 public repositories matching this topic...
Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF
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Sep 21, 2017 - Shell
Parameter files for the GBSA implicit solvation model
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Feb 28, 2021 - Awk
Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.
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Jul 24, 2026 - Python
A python-based engine for computational chemistry calculations
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Oct 2, 2023 - Python
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
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Jun 8, 2026 - Python
A plug-in for DFTB+ in a SEAMM flowchart
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Mar 1, 2026 - Python
CrewP is creeping with IO of computational electronic structure packages.
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Apr 6, 2021 - Python
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