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Dear Dorra,
<div class=""><br class="">
</div>
<div class="">I’m sorry, it looks like this function does not support using user-defined basis sets in this way. In fact it looks like perhaps</div>
<div class="">one can’t use mixed basis sets at all (different sets for different atoms). I think I can easily patch the latter so that using a</div>
<div class="">-PP basis set on heavy atoms will correspond to the analogous non-relativistic basis set on any light atoms. Then your</div>
<div class="">call to extrapolate would be:</div>
<div class=""><br class="">
</div>
<div class="">{extrapolate,basis=awcvdz-pp:awcvtz-pp:awcvqz-pp,method=ex2}</div>
<div class=""><br class="">
</div>
<div class="">This won’t show up in the nightly build for a few days yet though.</div>
<div class=""><br class="">
</div>
<div class="">best,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Oct 18, 2016, at 12:53 AM, <a href="mailto:Dorra.khiri@u-pem.fr" class="">
Dorra.khiri@u-pem.fr</a> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">
<div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;" class="">
<div class="">Thank you so much.</div>
<div class=""><br data-mce-bogus="1" class="">
</div>
<div class="">I'm using Molpro 2015 and this is my input :</div>
<div class=""><br data-mce-bogus="1" class="">
</div>
<div class="">
<div style="margin: 0px;" class="">***,IO test of basis blocks</div>
<div style="margin: 0px;" class="">memory,400,M;</div>
<div style="margin: 0px;" class="">gprint,basis,orbitals</div>
<div style="margin: 0px;" class=""> basis={default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP</div>
<div style="margin: 0px;" class="">set,df</div>
<div style="margin: 0px;" class="">default=aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP</div>
<div style="margin: 0px;" class="">spdf,I,aug-cc-pwCVDZ-PP;c;</div>
<div style="margin: 0px;" class="">set,df1</div>
<div style="margin: 0px;" class="">default=aug-cc-pwCVTZ,I=aug-cc-pwCVTZ-PP</div>
<div style="margin: 0px;" class="">spdfg,I,aug-cc-pwCVTZ-PP;c;</div>
<div style="margin: 0px;" class="">set,df2</div>
<div style="margin: 0px;" class="">default=aug-cc-pwCVQZ,I=aug-cc-pwCVQZ-PP</div>
<div style="margin: 0px;" class="">spdfgh,I,aug-cc-pwCVQZ-PP;c;</div>
<div style="margin: 0px;" class="">}</div>
<div style="margin: 0px;" class="">geometry={</div>
<div style="margin: 0px;" class=""> I</div>
<div style="margin: 0px;" class=""> O , I , rIO</div>
<div style="margin: 0px;" class=""> }</div>
<div style="margin: 0px;" class=""> rIO=1.8999 Ang</div>
<div style="margin: 0px;" class=""> {hf; wf,33,2,1}</div>
<div style="margin: 0px;" class=""> {uccsd(t);core,0,0,0,0;wf,33,2,1 }</div>
<div style="margin: 0px;" class="">{extrapolate,basis=df:df1:df2,method=ex2}</div>
<div style="margin: 0px;" class="">---;</div>
</div>
<div class=""><br class="">
</div>
<div class=""><br data-mce-bogus="1" class="">
</div>
<div class="">Thank you.</div>
<div class=""><br data-mce-bogus="1" class="">
</div>
<div class="">Best regards.</div>
<div class="">Dorra.</div>
<hr id="zwchr" data-marker="__DIVIDER__" class="">
<div data-marker="__HEADERS__" class=""><b class="">De: </b>"Peterson, Kirk" <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>><br class="">
<b class="">À: </b>"Dorra Khiri" <<a href="mailto:Dorra.Khiri@u-pem.fr" class="">Dorra.Khiri@u-pem.fr</a>><br class="">
<b class="">Cc: </b>"molpro-user" <<a href="mailto:molpro-user@molpro.net" class="">molpro-user@molpro.net</a>><br class="">
<b class="">Envoyé: </b>Lundi 17 Octobre 2016 17:29:11<br class="">
<b class="">Objet: </b>Re: [molpro-user] Basis blocks - Molpro<br class="">
</div>
<div class=""><br class="">
</div>
<div data-marker="__QUOTED_TEXT__" class="">Dear Khiri,
<div class=""><br class="">
</div>
<div class="">it’s difficult to see exactly how to fix this without seeing all of your input, i.e., to see how you are</div>
<div class="">using your defined basis sets. One minor thing is when you use I=aug-cc-pwCVDZ-PP in the first</div>
<div class="">part, you don’t need to explicitly put in the ECP data since this will be extracted automatically. In your</div>
<div class="">various df blocks, I’m confused why you have two entries for I in each case. Depending on their usage</div>
<div class="">you probably need a context here too (e.g., JKFIT, MP2FIT, etc.). Last, what version of </div>
<div class="">Molpro are you using?</div>
<div class=""><br class="">
</div>
<div class="">best regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
<div class="">
<blockquote class="">
<div class="">On Oct 14, 2016, at 3:09 AM, Dorra Khiri <<a href="mailto:Dorra.Khiri@u-pem.fr" class="" target="_blank" data-mce-href="mailto:Dorra.Khiri@u-pem.fr">Dorra.Khiri@u-pem.fr</a>> wrote:</div>
<div class="">
<div class="">
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<div class="">Dear molpro users,<br class="">
</div>
<div class=""><br class="">
</div>
<div class="">I want to perform a UCCSD(T)/ CBS calculation for IO.</div>
<div class="">I would appreciate if you could help me in correctly defining the basis set for Iodine atom.</div>
<div class="">I use the folowing basis set :</div>
<div class=""><br class="">
</div>
<div class="">
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
basis={default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP<br class="">
<br class="">
ECP, i, 28, 4 ;<br class="">
1; ! g-ul potential<br class="">
2,1.00000000,0.00000000;<br class="">
3; ! s-ul potential<br class="">
2,40.03337600,49.98964900;<br class="">
2,17.30057600,281.00655600;<br class="">
2,8.85172000,61.41673900;<br class="">
4; ! p-ul potential<br class="">
2,15.72014100,67.41623900;<br class="">
2,15.20822200,134.80769600;<br class="">
2,8.29418600,14.56654800;<br class="">
2,7.75394900,28.96842200;<br class="">
4; ! d-ul potential<br class="">
2,13.81775100,35.53875600;<br class="">
2,13.58780500,53.33975900;<br class="">
2,6.94763000,9.71646600;<br class="">
2,6.96009900,14.97750000;<br class="">
4; ! f-ul potential<br class="">
2,18.52295000,-20.17661800;<br class="">
2,18.25103500,-26.08807700;<br class="">
2,7.55790100,-0.22043400;<br class="">
2,7.59740400,-0.22164600;<br class="">
<br class="">
set,df<br class="">
default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP<br class="">
spdf,I,aug-cc-pwCVDZ-PP;c;<br class="">
</div>
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<br class="">
</div>
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set,df1<br class="">
default,aug-cc-pwCVTZ,I=aug-cc-pwCVTZ-PP<br class="">
spdfg,I,aug-cc-pwCVTZ-PP;c;<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
set,df2<br class="">
default,aug-cc-pwCVQZ,I=aug-cc-pwCVQZ-PP<br class="">
spdfgh,I,aug-cc-pwCVQZ-PP;c;<br class="">
<br class="">
}<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
But starting Extrapolating UCCSD(T) calculation I got the following error :</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
Extrapolating UCCSD(T) energy with basissets DF DF1 DF2<br class="">
<br class="">
Running default procedure: HF-SCF000 UCCSD(T)<br class="">
<br class="">
*** Long output written to logfile /home/khiri/Molpro/IO/testbase/io-testbase.log ***<br class="">
<br class="">
Evaluating energy using basis set DF<br class="">
Cannot find default basis DF for atom I<br class="">
<br class="">
Please specify a default basis or define basis sets for all atoms!<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
<br class="">
</div>
<div style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #fdfdfd;">
<p style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="" data-mce-style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;">
Can you please advise how to solve this problem?</p>
<p style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="" data-mce-style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;">
Thank you.</p>
<p style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="" data-mce-style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;">
Sincerely.</p>
<p style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="" data-mce-style="white-space: pre-wrap; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;">
Dorra.</p>
</div>
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<br class="">
</div>
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<br class="">
</div>
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<br class="">
</div>
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<br class="">
</div>
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