[molpro-user] regarding EOM-CCSD calculation

[Tatiana Korona]

Hi,

Could you please provide more details: molpro version, patch level, your 
input etc.

Best wishes,

Tatiana

On Tue, 31 Mar 2009, TANMOY MONDAL wrote:

>
> Dear Molpro-users,
>
> I am trying to do excited state calculation using EOM-CCSD method.
>
> My system has D2h point group and i am trying to get the vertical
> excitation energy for state 1.3 (b2u). But it is showing the following
> error.
>
> " EOM-CCSD FOR  1 EXCITED STATES OF SYMMETRY 3    STATES:     1
>
>
> Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy    Total
> energy
>
>
> Record   6064.8 too small: 1189692 1307484
> ? Error
> ? Record too small (kcp)
> ? The problem occurs in cckext
>
> ERROR EXIT
> CURRENT STACK:      MAIN "
>
> I don't know what that error means and how to solve the problem.
>
> Interestingly for other states, say, 1.2, 1.4 there is no problem at all.
>
> Can anybody please help me to overcome this problem?
>
> Thank you in advance !
>
> Tanmoy Mondal
> School of Chemistry
> University of Hyderabad.
>
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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)