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Dear Martin,
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<div class="">by default, Molpro puts this molecule in the xy plane. If you turn on orbital printing, you’ll notice that it is symmetry 3 that contains the out-of-plane pz basis functions, not symmetry 2. Spectroscopists will refer to that former symmetry
at B1 even though Molpro happens to label it as B2. Changing your input to symmetry 3 gives you an excitation energy around 7.6 eV.</div>
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<div class="">It’s good to try to reproduce other people’s work as long as you don’t propagate their mistakes as well…..</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<blockquote type="cite" class="">
<div class="">On Dec 21, 2014, at 1:16 PM, Martin Spenke <<a href="mailto:martinspenke@yahoo.de" class="">martinspenke@yahoo.de</a>> wrote:</div>
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<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span class="">Dear Kirk, </span></div>
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</span></div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span id="yui_3_16_0_1_1419189404191_10198" class="">Unfortunately i need the first excitation energy with B1 symmetry which is 7.5 eV. </span></div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span class="">Other state energies with different irreps are well reproduced but the B1 !</span></div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span class="" style="" id="yui_3_16_0_1_1419189404191_11131">"</span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class="" id="yui_3_16_0_1_1419189404191_11130">One
has to note which corresponds to out-of-plane symmetry in order to match convention</span>" </div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class="">How can i do this in the input file ? Is there any specific keyword for that ?</div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span class=""><br class="">
</span></div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span id="yui_3_16_0_1_1419189404191_10202" class="">Aug-cc basis set is used here to be able to compare the results with those of Chipman results J. Chem. Phys. 132, 244307 (2010) </span></div>
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</span></div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span class="">Bests</span></div>
<div id="yui_3_16_0_1_1419189404191_10197" dir="ltr" class=""><span class="">Martin</span></div>
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<div dir="ltr" class=""><font size="2" face="Arial" class="">"Peterson, Kirk" <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>> schrieb am 20:48 Sonntag, 21.Dezember 2014:<br class="">
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<div class="">Dear Martin,
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<div class="yiv8537609609">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="yiv8537609609">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="yiv8537609609">best,</div>
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<div class="yiv8537609609">-Kirk</div>
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<div class="yiv8537609609">On Dec 20, 2014, at 4:09 AM, Martin Spenke <<a rel="nofollow" shape="rect" class="yiv8537609609" ymailto="mailto:martinspenke@yahoo.de" target="_blank" href="mailto:martinspenke@yahoo.de">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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