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Dear Martin,
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<div class="">try sym=3 rather than sym=2 (B1 and B2 labels can be a bit tricky. One has to note which corresponds to out-of-plane symmetry in order to match convention)</div>
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<div class="">Also, somewhat unrelated, but it is not good practice at all to correlate all the electrons with just a valence basis set as you do here.</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<div class="">On Dec 20, 2014, at 4:09 AM, Martin Spenke <<a href="mailto:martinspenke@yahoo.de" class="">martinspenke@yahoo.de</a>> wrote:</div>
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Dear all, </div>
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I try to calculate the first excitation energy of water monomer which is nearly 7.5 eV by mrci method, </div>
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but from what ever reason i get a very wrong result. I also tested different active spaces but no chance !</div>
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memory,80,m</div>
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gthresh,energy=1.d-08</div>
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angstrom</div>
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geomtyp=xyz</div>
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geometry={</div>
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O 0.000 0.000 0.0</div>
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H 0.757 0.586 0.0</div>
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H -0.757 0.586 0.0</div>
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}</div>
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basis=aug-cc-pVQZ</div>
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!---------------------------------------</div>
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{hf;wf,10,1;} </div>
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!---------------------------------------</div>
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{multi;occ,6,2,2,0;closed,0;frozen,0;wf,10,sym=2;state,1}</div>
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!---------------------------------------</div>
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{mrci;occ,6,2,2,0;closed,0;core,0;wf,10,sym=2;state,1}</div>
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!---------------------------------------</div>
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Any idea why this is the case ?</div>
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Bests</div>
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Martin</div>
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