[molpro-user] regarding EOM-CCSD calculation
tania at tiger.chem.uw.edu.pl
Tue Mar 31 15:30:43 BST 2009
Could you please provide more details: molpro version, patch level, your
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
> " EOM-CCSD FOR 1 EXCITED STATES OF SYMMETRY 3 STATES: 1
> Iter. Vector |HC-EC| E_new-E_old Excitation energy Total
> 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.
> 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