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Deploy Red Hat Enterprise Linux on Microsoft Azure for a secure, reliable, and scalable cloud environment, fully integrated with Microsoft services.
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational database.
nwbas2ecce converts nwchem basis set files to the ECCE format
The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series.
nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool.
The process isn't completely automatic, but I also believe that it shouldn't be to avoid...
Calculates frequencies/modes from an nwchem generated hessian
This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation.
The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc.
See the README in the code repository...
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