CCL:G: GAUSSIAN-basis sets
- From: Debellis Anthony CE US <anthony.debellis ..
cibasc.com>
- Subject: CCL:G: GAUSSIAN-basis sets
- Date: Tue, 18 Sep 2007 09:12:30 -0400
Sent to CCL by: Debellis Anthony CE US [anthony.debellis ~~ cibasc.com]
Julie,
You should consult the Gaussian manual under the keywords GEN, GENECP,
and PSEUDO. The use of mixed basis sets is explained there.
Anthony
-----Original Message-----
> From: owner-chemistry..ccl.net [mailto:owner-chemistry..ccl.net]
Sent: Monday, September 17, 2007 9:07 PM
To: Debellis Anthony CE US
Subject: CCL:G: GAUSSIAN-basis sets
Sent to CCL by: "Julie H Hwang" [jhwang5=-=mail.rochester.edu] Dear
all,
Hi I have a question on choosing basis set(s).
I want to calculate Raman spectra peaks for ferrocene and I was
wondering if I can choose different basis sets for non-metals (C and H)
and metal (Fe).
I tried to look up the Gaussian manual, but they didn't specify the
availability of such option.
Thank you for your time!
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