[molpro-user] EOM-CCSD

[Lee E.P.F.]

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