[molpro-user] regarding EOM-CCSD calculation
ch05ph21 at uohyd.ernet.in
Tue Mar 31 06:27:01 BST 2009
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
? Record too small (kcp)
? The problem occurs in cckext
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 !
School of Chemistry
University of Hyderabad.
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