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ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
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Various cleanup and bugfixes
#388
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RagnarB83
closed
1 year ago
RagnarB83
commented
1 year ago
CFour&MRCC interface overhaul
Numfreq bugfixes: parallel runmode now fully working
make_molden_file from
NEB cleanup
pyscf CASSCF cleanup (to be finished)