[molpro-user] water monomer excitation energy

Martin Spenke martinspenke at yahoo.de
Sat Dec 20 12:09:27 GMT 2014

Dear all, 
I try to calculate the first excitation energy of water monomer which is nearly 7.5 eV by mrci method, but from what ever reason i get a very wrong result. I also tested different active spaces but no chance !
angstromgeomtyp=xyzgeometry={O   0.000 0.000 0.0H   0.757 0.586 0.0H  -0.757 0.586 0.0}basis=aug-cc-pVQZ!---------------------------------------{hf;wf,10,1;} !---------------------------------------{multi;occ,6,2,2,0;closed,0;frozen,0;wf,10,sym=2;state,1}!---------------------------------------{mrci;occ,6,2,2,0;closed,0;core,0;wf,10,sym=2;state,1}!---------------------------------------
Any idea why this is the case ?
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