[molpro-user] EOM-CCSD job crashing

[SOUMITRA MANNA]

Dear Molpro users and developers,

I am running a EOM-CCSD job to calculate the energies of doublet states of
ICN+.
However, the job crashes with the following error message when the
calculation enters the CCSD part of doublet states-

 'NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR
CCSD. NELEC=  19  NCORE=  2  NCLOS=  8  NOCC= 10  MS2= 1'

This error message is common for normal  CCSD calculation of open-shell
systems. However, it is beyond my knowledge,  how to deal with this kind of
situation , in case of EOM-CCSD . Is there any way out to this problem ? My
input looks like as following.  I am using Molpro version of 2012.1 in a 64
bit Linux machine.

***, EOM-CCSD for six lowest states of ICN+
memory,100,m
symmetry=X,Y
include,ICN_basis                                      ! define basis set
geometry={
           I
           C  I, r1;
           N  C, r2, I, theta }
r1=1.9986959882  Ang, r2=1.1581394959  Ang, theta = 180 degree

hf                                               ! do SCF calculation
{ccsd;
start,4000.2,save,4000.2}
e0=energy(0)

{uhf;wf,19,1,1}                                               ! do SCF
calculation
{ccsd                                             ! do CCSD calculation,
try to restart
start,4000.2,save,4000.2                         ! and save final T
amplitudes
eom,-5.1, start=6000.2,save=6000.2 }     ! do EOM-CCSD calculation, try to
restart

e1=(energy(1)-energy(0))*27.21                        ! save excitation
energies for this geometry
e2=(energy(2)-energy(0))*27.21                        ! save excitation
energies for this geometry
e3=(energy(3)-energy(0))*27.21
e4=(energy(4)-energy(0))*27.21
e5=(energy(5)-energy(0))*27.21

table,e1,e2,e3,e4,e5,e6                          ! make table with results




Any help/suggestions  regarding this problem will be  highly appreciated.
Thanks for your attention.

Regards

Soumitra





-- 
Soumitra Manna
Senior Research Fellow
Department of Chemistry
Indian Institute of Technology Kharagpur
mannas.973 at gmail.com
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