[molpro-user] problem regarding eom-ccsd

[Rajagopala Reddy seelam]

hai,

Dear Molpro-User:

I want to calculate the excitation energy of the first two excited singlet
states of para-difluorobenzene molecule. The point group of this molecule
is D2h. And the corresponding excited state symmetry is 1B2u (S0) and 1B1u
(S1), respectively. When i ran the job it is calculating the excitation
energy of the first state but for the second state it failed with the
following error message.

"  EOM-CCSD FOR  1 EXCITED STATES OF SYMMETRY 5    STATES:     1


 Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy    Total
energy


 Record   6064.8 too small: 1307484 1315332
 ? Error
 ? Record too small (kcp)
 ? The problem occurs in cckext

 ERROR EXIT
 CURRENT STACK:      MAIN "

The following is the input, i have used for this Job.


***,p-c6h4f2 eom-ccsdt calculation
print,orbital;
memory,300,m
basis{f=aug-cc-pvdz,c=aug-cc-pvdz,h=cc-pvdz}
geomtyp=xyz;
geometry={12
para-difluorobenzene eom-ccsd(t) calculation (single point calculation)
c   0.000000    0.000000    1.374968
c   0.000000    1.227353    0.703641
c   0.000000    1.227353   -0.703641
c   0.000000    0.000000   -1.374968
c   0.000000   -1.227353   -0.703641
c   0.000000   -1.227353    0.703641
h   0.000000   -2.160684   -1.270973
h   0.000000   -2.160684    1.270973
f   0.000000    0.000000   -2.742767
h   0.000000    2.160684   -1.270973
h   0.000000    2.160684    1.270973
f   0.000000    0.000000    2.742767
end}
rhf;occ,8,2,5,1,7,2,4,;wf,58,1,0;
save,2130.3

multi;occ,9,2,6,1,8,2,4;closed,8,1,5,,7,1,4,;
start,2130.3;
wf,58,1,0;wf,58,3,0;wf,58,5,0;
ccsd(t)
eom,1.1,1.3,1.5
put,molden,p-c6h4f2.molden;
exit

Can anyone please help me to resolve the problem?

Thank you in advance.                                                 Rajagopala Reddy.Seelam



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