CCL: GAMESS - CISD & CISDT polarizability error assistance
- From: Josh Bailey <mojognome^_^bigfoot.com>
- Subject: CCL: GAMESS - CISD & CISDT polarizability error
assistance
- Date: Fri, 24 Feb 2006 02:30:51 -0500
Sent to CCL by: Josh Bailey [mojognome^^bigfoot.com]
In my attempts to compute the polarizability of HCN using CISD and CISDT within
GAMESS, I have run into three confusing errors. These errors don't appear to
have any direct relationship.
The first error I received was actually not an error at all. At the end of a
density matrix calculation, GAMESS terminates 'Abnormally' with a fatal error in
DDI process . No useful descriptive error was given. This occurs when
computing polarizability using CISD and either the cc-aug-pVTZ basis set or a
mixture that replaces the hydrogen with 6-31G.
The second error I receive is a "problem with previous CI vector
file." Within the error a solution of deleting the old civectr file is
presented. However, at the end of the run, that file is automatically removed.
This occurs with the 6-31G(d,p) basis set and both CISD and CISDT methods.
The third error occurs when I attempt to optimize the geometry using CISD and
the aug-cc-pVTZ basis set with C4v symmetry. I receive the error "unable
to make an unambiguous determination of the spatial symmetry in this nonabelian
group." However, if I change to say 6-31G*, the run completes
successfully.
I am posting my input and output files on the site below.
http://www.chemistry.mtu.edu/~jdbailey/gmshelp.html
I would appreciate input anyone may have
-Josh Bailey
--
Josh Bailey
MS Candidate
Department of Chemistry
Michigan Technological University
231.649.6748
jdbailey ~~ mtu.edu
mojognome ~~ bigfoot.com