tania at tiger.chem.uw.edu.pl
Wed Apr 21 17:54:56 BST 2010
As a quick fix try to calculate one state of symmetry 1, too.
This (probably: cannot say for sure without seeing your input!!) error has been
fixed in the development version 2009.2 (patch eomprop_fix) and should be
probably backported to 2009.1.
Could you send me the full input, so that I can check if your case is also
covered by the patch eomprop_fix?
On Wed, 21 Apr 2010, Lee E.P.F. wrote:
> Dear Users,
> I try to run eom-ccsd using molpro2009.1 with:
> sym 2 and 3 ran fine, but with sym 5, I got the following:
> EOM-CCSD FOR 3 EXCITED STATES OF SYMMETRY 5 STATE(S) 8 9 10
> Number of N-1 electron functions: 8
> Number of N-2 electron functions: 36
> Number of singly external CSFs: 240
> Number of doubly external CSFs: 149400
> Total number of CSFs: 149641
> Iter. Vector |HC-EC| E_new-E_old Excitation energy Total energy
> Record 6064.8 too small: 198384 209280
> ? Error
> ? Record too small (kcp)
> ? The problem occurs in cckext
> Any idea what is wrong ?
> Many thanks for your help in advance,
> Edmond Lee
> Molpro-user mailing list
> Molpro-user at molpro.net
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
More information about the Molpro-user