« on: 08/05/2019 10:34:19 »
I'm a third year undergrad working on a computational and spectroscopic research project. I am just getting started with CRYSTAL17, running opt-freq (mid, far-IR) calculations for molecular crystals. The CRYSTAL17 output files can be slightly modified and opened in a program (I think associated with CRYSTAL) call MOLDRAW, which gives a spatial visualisation for the unit cell as well as an interactive gui for the calculated spectra, which is quite helpful for processing data. I run CRYSTAL on a remote desktop to a supercomputer so there's no problem there, but MOLDRAW is native to windows and I have a Mac. I've tried opening it in WineBottler and it didn't work, although this might be a problem with my input files.