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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Sorry for reposting, but I noticed that I had the wrong subject line:</span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Has anyone seen the following error during a CCSD(T)-F12 frequencies calculation?:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>“Warning<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Poor overlap with frozen basis set. May have deleted the wrong vectors!<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>The problem occurs in SvdConstructOrthosBasis”<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>This happens when using both the VQZ-F12 or the aug-cc-pvqz basis sets.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Eric Cotton<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> <a href="mailto:molpro-user-bounces@molpro.net">molpro-user-bounces@molpro.net</a> <a href="mailto:[mailto:molpro-user-bounces@molpro.net]">[mailto:molpro-user-bounces@molpro.net]</a> <b>On Behalf Of </b>Artis Heath<br><b>Sent:</b> Monday, February 27, 2012 10:59 AM<br><b>To:</b> <a href="mailto:tania@tiger.chem.uw.edu.pl">tania@tiger.chem.uw.edu.pl</a>; <a href="mailto:andreas.hesselmann@chemie.uni-erlangen.de">andreas.hesselmann@chemie.uni-erlangen.de</a>; <a href="mailto:snow6.junk@gmail.com">snow6.junk@gmail.com</a><br><b>Cc:</b> <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br><b>Subject:</b> Re: [molpro-user] SAPT calculation error<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal style='margin-bottom:12.0pt'> <br>Thanks so much with helping me resolve this issue.<br><br>Artis<o:p></o:p></p><div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'><div><p class=MsoNormal style='margin-bottom:12.0pt'>On Fri, 24 Feb 2012, Artis Heath wrote:<o:p></o:p></p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'><p class=MsoNormal style='margin-bottom:12.0pt'>Dear Molpro users,<o:p></o:p></p><div><p class=MsoNormal style='margin-bottom:12.0pt'>Any advice about this error message for a SAPT calculation? The input file<br>is below as well.<o:p></o:p></p></div><p class=MsoNormal>*Error message.*<o:p></o:p></p><div><p class=MsoNormal style='margin-bottom:12.0pt'><br><br>(Calculation of intermolecular interaction energy contributions<br> for single-determinant wave-functions)<br><br>? Error<br>? user must supply orbital dump record (use CA card)<br>? The problem occurs in sapt_interface<br><br>GLOBAL ERROR fehler on processor 0<o:p></o:p></p></div><p class=MsoNormal>*Input*<o:p></o:p></p><div><div><p class=MsoNormal style='margin-bottom:12.0pt'><br><br>file,2,AT-AT3.wfu,new<br>file,3,AT-AT3.aux,new<br>memory,500,m<br>gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8<br><br>gdirect<br><br>geomtyp=xyz<br>geometry={<br>60<br>1-2bps<br>(I deleted the atoms, to decrease the lengthiness of post.)<br><br>}<br><br>basis={<br>default,avdz<br>set,jkfit<br>default,vtz/jkfit<br>set,mp2fit<br>default,avdz/mp2fit}<br>int<br><br>monA=9102.2<br>monB=9103.2<br><br>!shifts for asymptotic correction to xc potential<br>eps_homo_pbe0_monA=-0.2349 !HOMO(monA)/PBE0 functional<br>eps_home_pbe0_monB=-0.2349 !HOMO(monA)/PBE0<br>ip_monA=0.2917 !exp. ionisation potential<br>ip_monB=0.2917 !exp. ionisation potential<br>shift_monA=ip_monA+eps_homo_pbe0_monA !shift for xc potential (monA)<br>shift_monB=ip_monB+eps_homo_pbe0_monB !shift for xc potential (monB)<br><br>!monomer A<br>dummy,H1,N2,C3,N4,C5,C6,N7,N8,C9,N10,C11,H12,H13,H14,H15,H46,N47,C48,O49,N50,C51,O52,C53,C54,C55,H56,H57,H58,H59,H60<br>{ks,pbe0;asymp,shift_monA;save,$monA}<br>sapt;monomerA<br><br>!monomer B<br>dummy,H16,N17,C18,N19,C20,C21,N22,N23,C24,N25,C26,H27,H28,H29,H30,H31,N32,C33,O34,N35,C36,O37,C38,C39,C40,H41,H42,H43,H44,H45<br>{ks,pbe0;start,atdens;asymp,shift_monB;save,$monB}<br>sapt;monomerB<br><br>!interaction contributions<br>sapt;intermol,monA=$monA,monB=$monB,icpks=0<br><br>Any input will be greatly appreciated.<br><br>Sincerely,<br><br>Artis<br><br>On Thu, Nov 17, 2011 at 9:14 AM, Artis Heath <<a href="mailto:artis.heath@gmail.com" target="_blank">artis.heath@gmail.com</a>> wrote:<o:p></o:p></p></div></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'><div><div><p class=MsoNormal style='margin-bottom:12.0pt'>Hi Tatiana,<br><br>It turns out it was a memory issue.<br><br>Thanks for your assistance.<br><br>Artis<br><br>On Fri, Nov 11, 2011 at 6:16 AM, Tatiana Korona <<br><a href="mailto:tania@tiger.chem.uw.edu.pl" target="_blank">tania@tiger.chem.uw.edu.pl</a>> wrote:<o:p></o:p></p></div></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'><div><div><p class=MsoNormal>Have you tried to use ca instead of monA etc.?<br>Tatiana<br><br><br>On Thu, 10 Nov 2011, Artis Heath wrote:<br><br> Dear Molpro users,<o:p></o:p></p></div></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'><div><div><p class=MsoNormal><br>Any advice about this error message for a SAPT calculation?<br><br>Transform atomic integrals<br>==========================<br>?ERROR IN GET_INFO: RECORD 6101.2 CONTAINS WRONG BASIS DIMENSION:<br>1063 0 0 0 0 0 0 0<br><br>GLOBAL ERROR fehler on processor 0<br><br>Here's a compressed input deck:<br><br>file,2,aug.wfu,new<br>file,3,aug.aux,new<br>memory,500,m<o:p></o:p></p></div></div><p class=MsoNormal>gthresh,energy=1.d-8,grid=1.d-**8<o:p></o:p></p><div><p class=MsoNormal><br><br>gdirect<br><br>geomtyp=xyz<br>geometry={<br>59<br>complex2<br>(I deleted the atoms from here for compression purposes.)<br>}<br><br>basis={<br>default,avdz<br>set,jkfit<br>default,vtz/jkfit<br>set,mp2fit<br>default,avdz/mp2fit}<br>int<br><br>! wf<br>monA=6101.2<br>monB=6102.2<br><br>! monomer A (host, inner part is dummy)<o:p></o:p></p></div><p class=MsoNormal>dummy,H1,N2,C3,N4,C5,C6,C7,N8,**N9,C10,N11,H12,H13,H14,H15,**<br>H45,N46,C47,O48,N49,C50,O51,**C52,C53,C54,H55,H56,H57,H58,**H59<o:p></o:p></p><div><p class=MsoNormal><br>{df-ks,lda;<br>start,orbital=atdens;<br>save,$monA}<br>sapt;monomerA<br><br>! monomer B (inner part, host is dummy)<o:p></o:p></p></div><p class=MsoNormal>dummy,H16,N17,C18,O19,N20,C21,**N22,C23,C24,H25,H26,H27,H28,**<br>H29,N30,C31,N32,N33,C34,C35,**C36,O37,N38,C39,N40,H41,H42,**H43,H44<o:p></o:p></p><div><p class=MsoNormal><br>{df-ks,lda;<br>start,orbital=atdens;<br>save,$monB}<br>sapt;monomerB<br><br>! SAPT interaction energy<br>grid; gridthr,1d-5<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:12.0pt'>{sapt;intermol,ca=$monA,cb=$**monB,icpks=0,fitlevel=3<br>dfit,basis_coul=jkfit,basis_**exch=jkfit,basis_mp2=mp2fit,**cfit_scf=3}<br><br>Kindest regards,<br><br>Artis<o:p></o:p></p></blockquote><p class=MsoNormal>Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/**staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/**staff/tania/index.html</a><<a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a>><o:p></o:p></p><div><p class=MsoNormal style='margin-bottom:12.0pt'><br>Quantum Chemistry Laboratory<br>University of Warsaw<br>Pasteura 1, PL-02-093 Warsaw, POLAND<br><br><br>`The man who makes no mistakes does not usually make anything.'<br> Edward John Phelps (1822-1900)<o:p></o:p></p></div></blockquote><p class=MsoNormal style='margin-bottom:12.0pt'><o:p> </o:p></p></blockquote><p class=MsoNormal><o:p> </o:p></p></blockquote><div><div><p class=MsoNormal><br>Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a><br>Quantum Chemistry Laboratory<br>University of Warsaw<br>Pasteura 1, PL-02-093 Warsaw, POLAND<br><br><br>`The man who makes no mistakes does not usually make anything.'<br> Edward John Phelps (1822-1900)<o:p></o:p></p></div></div></blockquote></div><p class=MsoNormal><o:p> </o:p></p></div></body></html>