LUMO HOMO calculation software

Jos R. Valverde jr at foxtrot.cnb.uam.es
Thu Feb 7 05:44:22 EST 2002

In article <4620daca.0202031410.7889062c at posting.google.com>,
	gyromagnetic at excite.com (gyromagnetic) writes:
> Hi,
> I am looking for software (preferably for Linux) that can take as
> input a common molecular file format (e.g. molfile, mol2) and output,
> among other things, the HOMO and LUMO for the molecule. I would like
> to batch process a large number of files, and would prefer not to have
> a visual interface to the program.
> Any suggestions are appreciated.
> Thanks.
How accurate do you want to be?

If you have a long number of molecules, then I would suggest that you
use semi-empirical quantum mechanics methods, as those use in MOPAC. 
Should you want a more accurate answer (at a bigger cost in computation
times), you can go for other packages like MPQC or GAMESS-US, and use
a good basis set.

Some pointers:

    MOPAC -- http://www.cachesoftware.com/mopac/
    GAMESS-US -- http://www.msg.ameslab.gov/GAMESS/

In addition if your structures come in a variety of formats, you will
want to preprocess them with BABEL

    BABEL -- http://server.ccl.net/cca/software/UNIX/babel/
Hope this helps.


More information about the Bio-soft mailing list

Send comments to us at biosci-help [At] net.bio.net