<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Thank you so much.</div><div><br data-mce-bogus="1"></div><div>I'm using Molpro 2015 and this is my input :</div><div><br data-mce-bogus="1"></div><div><p style="margin: 0px;" data-mce-style="margin: 0px;">***,IO test of basis blocks</p><p style="margin: 0px;" data-mce-style="margin: 0px;">memory,400,M;</p><p style="margin: 0px;" data-mce-style="margin: 0px;">gprint,basis,orbitals</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> basis={default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP</p><p style="margin: 0px;" data-mce-style="margin: 0px;">set,df</p><p style="margin: 0px;" data-mce-style="margin: 0px;">default=aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP</p><p style="margin: 0px;" data-mce-style="margin: 0px;">spdf,I,aug-cc-pwCVDZ-PP;c;</p><p style="margin: 0px;" data-mce-style="margin: 0px;">set,df1</p><p style="margin: 0px;" data-mce-style="margin: 0px;">default=aug-cc-pwCVTZ,I=aug-cc-pwCVTZ-PP</p><p style="margin: 0px;" data-mce-style="margin: 0px;">spdfg,I,aug-cc-pwCVTZ-PP;c;</p><p style="margin: 0px;" data-mce-style="margin: 0px;">set,df2</p><p style="margin: 0px;" data-mce-style="margin: 0px;">default=aug-cc-pwCVQZ,I=aug-cc-pwCVQZ-PP</p><p style="margin: 0px;" data-mce-style="margin: 0px;">spdfgh,I,aug-cc-pwCVQZ-PP;c;</p><p style="margin: 0px;" data-mce-style="margin: 0px;">}</p><p style="margin: 0px;" data-mce-style="margin: 0px;">geometry={</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> I</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> O , I , rIO</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> }</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> rIO=1.8999 Ang</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> {hf; wf,33,2,1}</p><p style="margin: 0px;" data-mce-style="margin: 0px;"> {uccsd(t);core,0,0,0,0;wf,33,2,1 }</p><p style="margin: 0px;" data-mce-style="margin: 0px;">{extrapolate,basis=df:df1:df2,method=ex2}</p><p style="margin: 0px;" data-mce-style="margin: 0px;">---;</p></div><div><br></div><div><br data-mce-bogus="1"></div><div>Thank you.</div><div><br data-mce-bogus="1"></div><div>Best regards.</div><div>Dorra.</div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>De: </b>"Peterson, Kirk" <kipeters@wsu.edu><br><b>À: </b>"Dorra Khiri" <Dorra.Khiri@u-pem.fr><br><b>Cc: </b>"molpro-user" <molpro-user@molpro.net><br><b>Envoyé: </b>Lundi 17 Octobre 2016 17:29:11<br><b>Objet: </b>Re: [molpro-user] Basis blocks - Molpro<br></div><div><br></div><div data-marker="__QUOTED_TEXT__">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><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=""><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;" class="" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 12pt;"><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><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,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><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;"><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;"><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;"><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></div></div>_______________________________________________<br class=""> Molpro-user mailing list<br class=""> <a href="mailto:Molpro-user@molpro.net" class="" target="_blank" data-mce-href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br class=""> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DQICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=2ahQwAmVP44DohyER4DNl57kxhUGmlQPbhBMKu5lIhQ&s=r38NSYFZfXpHh2kcxBX9AUsYHNLO4fDKtttaBoNyXys&e=</div></blockquote></div><br class=""></div><br></div></div></body></html>