BalticPinguin/NWC2Dy
python-script to convert output-data of NWchem to an input-file required by other programme
A project for university
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python-script to convert output-data of NWchem to an input-file required by other programme
simple implementation of a MD simulation of Argon using velocity Verlet and minimum image convention.
python-implementation of 'inverse iteration', a algorithm to calculate/enhance several eigenvectors
a python-script to calculate the spectrum using a frequency-calculation of g09