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Write essential information into formats readable by visualizers

Open Madu86 opened this issue 3 years ago • 1 comments

Current version of QUICK doesn't write output files readable by visualization software (eg. Avogadro, VMD, molden and etc.). This is an important feature and should be added to QUICK ASAP. As a first step, exporting coordinates, charges, orbitals, energies, electron densities and potentials into molden and QCSchema/JSON formats can be done. @agoetz Please add if you have any thoughts.

Madu86 avatar May 17 '21 21:05 Madu86

Output of Molden files has been implemented. QCSchema still to be added.

agoetz avatar Feb 17 '23 05:02 agoetz