Beast code in Giters

Jochen Autschbach's repositories

Tools for calculating MCD spectra with OpenMolcas

Language:FortranGPL-3.0500

Python-based code (mostly) for calculating NMR relaxation rates and other dynamic properties from molecular dynamics simulations

Language:Jupyter NotebookApache-2.0400

Graphical user interface for Kramers-Kronig (KK) transformations

Language:PythonGPL-3.03 20

useful Mathematica notebooks

Language:MathematicaGPL-3.03 30

Calculation of paramagnetic NMR chemical shift contributions for molecules

Language:C++GPL-3.02 20

Language:SCSS000

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Language:FortranGPL-3.0020

NWChem: Open Source High-Performance Computational Chemistry

Language:FortranNOASSERTION010

script to help set up DPLOT tasks with nwchem, to make plotting of volume data a bit easier

Language:PythonGPL-3.0000

Schript to generate broadened spectra from electronic structure calculation data

Language:PythonGPL-3.0000

A LaTeX/Git wrapper for the "Advisor-Student/s Merge-less" model

Language:ShellGPL-3.0010

Language:PythonLGPL-3.0000