LUMO HOMO calculation software
gyromagnetic at excite.com
Mon Feb 4 04:36:34 EST 2002
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.
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