I am searching for software ( not Gaussian) to calculate HOMO and LUMO diagram along with energies by giving input as my crystal cif file. I tried it in Crystal Explorer and I could see the HOMO and LUMO orbital diagram but failed to understand the energies. Good suggestions are welcome.
It's hard to suggest anything without knowing why you can't use Gaussian (I'm guessing it's because you don't have access to it, but if it's something else, please tell us).
And well, if you need something similar to Gaussian but free for academic purposes, ORCA might be a good option. ORCA is developed in the research group of Frank Neese and may be what you are looking for, it does most things gaussian does and has a really helpful team/community. Info may be found here: Article The ORCA program system
and here: https://orcaforum.kofo.mpg.de/app.php/portal
I hope it was helpful!
In Gaussian, after uploading cif file the system is getting crash.
What kind of error are you having? are you using a well formatted input file? z-matrix coordinates or cartesian ones? which level of theory? we may try to help if you provide more information.
dear prusti, by using chemcraft software we calculate the HOMO and LUMO energy
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