[molpro-user] regarding EOM-CCSD calculation

[TANMOY MONDAL]

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.