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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear Kirk,
<br>
Many thanks for your reply, much appreciated!<br>
The results make a lot more sense like this.<br>
<br>
Reporting here just for future reference:<br>
<br>
Now the 3s and 3p not-correlated results for bond length looks like<br>
{uccsd(t); occ, 9,3,3,0; closed, 8,3,3,0; core, 6,2,2,0;}<br>
<br>
Tz: 1.696 #cc-pwcvTz-DK/aug-cc-pwcvTz-DK <br>
Qz: 1.697 #cc-pwcvQz-DK/aug-cc-pwcvQz-DK<br>
5z: not-converged #cc-pwcv5z-DK/aug-cc-pwcv5z-DK<br>
<br>
while the correlated results with the same basis set is<br>
Tz: 1.673 <br>
Qz: 1.668<br>
5z : not-converged<br>
<br>
The Qz bond length is remarkably spot on with the experimental one: 1.668 Angstrom<br>
I am trying to get the 5z to converge without much success up to now.<br>
But already things are looking better,<br>
<br>
Thank you so much again!<br>
Emine Kucukbenli,<br>
Institute of Materials, EPFL, Switzerland<br>
<br>
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