From:	97748509 ( ( at ) ) WSUVM1.CSC.WSU.EDU
Date:	Wed, 25 Sep 91 13:45:45 PLT
Subject:	help for HOMO and LUMO precision

Hello, netters!

I am trying to extract HOMO and LUMO values from GAUSSIAN
output. The problem is when different basis sets are used,
there will be huge difference for the results. The molecules
I tried were water and methanol.

Can anybody help me figure out why? Is there any better softwere
to use for this purpose?

P.S.: Since GAUSSIAN cannot do computations on big molecules, I
      move MOPAC will be my next choice. Then, are the HOMO and
      LUMO values from MOPAC acceptable, comparing with those
      from GAUSSIAN?

Thanks


W. Philip Leigh

(1)  97748509 $#at#$ WSUVM1.CSC.WSU.EDU
(2)  wlei ^at^ yoda.eecs.wsu.edu


Similar Messages
09/25/1991:  Re: help for HOMO and LUMO precision


Raw Message Text