<div dir="ltr"><div>Dear Molpro users and developers,<br><br></div>I am running a EOM-CCSD job to calculate the energies of doublet states of ICN+.<br><div><div>However, the job crashes with the following error message when the calculation enters the CCSD part of doublet states- <br><br> 'NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC=  19  NCORE=  2  NCLOS=  8  NOCC= 10  MS2= 1'<br><br></div><div>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.<br><br>***, EOM-CCSD for six lowest states of ICN+<br>memory,100,m<br>symmetry=X,Y<br>include,ICN_basis                                      ! define basis set<br>geometry={<br>           I<br>           C  I, r1;<br>           N  C, r2, I, theta }<br>r1=1.9986959882  Ang, r2=1.1581394959  Ang, theta = 180 degree<br><br>hf                                               ! do SCF calculation<br>{ccsd;<br>start,4000.2,save,4000.2}<br>e0=energy(0)<br><br>{uhf;wf,19,1,1}                                               ! do SCF calculation<br>{ccsd                                             ! do CCSD calculation, try to restart<br>start,4000.2,save,4000.2                         ! and save final T amplitudes<br>eom,-5.1, start=6000.2,save=6000.2 }     ! do EOM-CCSD calculation, try to restart<br><br>e1=(energy(1)-energy(0))*27.21                        ! save excitation energies for this geometry<br>e2=(energy(2)-energy(0))*27.21                        ! save excitation energies for this geometry<br>e3=(energy(3)-energy(0))*27.21<br>e4=(energy(4)-energy(0))*27.21<br>e5=(energy(5)-energy(0))*27.21<br><br>table,e1,e2,e3,e4,e5,e6                          ! make table with results<br>                                                                                                                                      <br>                                  <br>                                                                <br></div><div>Any help/suggestions  regarding this problem will be  highly appreciated. <br></div><div>Thanks for your attention. <br><br></div><div>Regards<br><br></div><div>Soumitra    <br></div><div><br><br><br><br><br>-- <br><div class="gmail_signature">Soumitra Manna<br>Senior Research Fellow<br>Department of Chemistry<br>Indian Institute of Technology Kharagpur <br><a href="mailto:mannas.973@gmail.com" target="_blank">mannas.973@gmail.com</a><br><br><br></div>
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