[molpro-user] EOM-CCSD

[Tatiana Korona]

Dear Edmond,

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?

Best wishes,


Tatiana

On Wed, 21 Apr 2010, Lee E.P.F. wrote:

> Dear Users,
>
> I try to run eom-ccsd using molpro2009.1 with:
>
> eom,8.2,-10.2,8.3,-10.3,8.5,-10.5,8.8,-10.8;
>
> 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
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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)