CCL: GAMESS - CISD & CISDT polarizability error assistance



 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