[molpro-user] eom/triplet state

[Tatiana Korona]

Dear Behnam,

Sorry, no triplet states in EOM-CCSD in Molpro. You can use local CC2 or CIS, or 
e.g. MRCI. You can also try to compile the Kallay's MRCC program with Molpro. I 
think the Kallay's program has this possibility.

Best wishes,

Tatiana

  On Thu, 16 Feb 2017, behnam nikoobakht wrote:

> Dear Molpro user
>
> I am using Molpro 2015. I would like to calculate the excitation energy for the first triplet state in formaldehyde.I set up the following input. It seems the program does not like the  triplet=1 in the last line of the input file.Does anybody know how I can calculate the excitation energy of the triplet state using eom method in molpro?
> Thanks,Behnam
>
>
> {memory,4000,m}
> gprint,basis
> gexpec,dm,sm,qm
> !
> basis={C=cc-pVDZ;H=cc-pVDZ;O=cc-pVDZ}
> geomtyp=xyz
> geometry={
> 4
> geometry input
>  C,-0.0679925201, 0.0000000003,-0.6645109199
>  O, 0.0133715942,-0.0000000010, 0.6409704366
>  H, 0.2989863842, 0.9223294527,-1.1278953688
>  H, 0.2989863875,-0.9223294409,-1.1278953968
> }
> hf
> eom,1.4,triplet=1
>

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