[molpro-user] *** [SPAM] *** EOM-CCSD job crashing

[Tatiana Korona]

Hi!

In Molpro the EOM-CCSD program works for closed-shell systems only.

Best wishes,

Tatiana

On Tue, 27 Jun 2017, SOUMITRA MANNA wrote:

> 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
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND