<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Hanusha,<div class=""><br class=""></div><div class="">note that in the hf cases you always specified the DF auxiliary basis set that you wanted to use but in the DF-LCCSD(T) calculation you left this choice completely empty. Note that the set names you use in the basis set block have no special significance to the program, so it can't guess that you want to use the same thing you used in the df-hf or something called "mp2fit" in the basis set block. Try the following for your last trial:</div><div class=""><span style="color: blue;" class=""><br class=""></span></div><div class=""><span style="color: blue;" class="">basis={</span></div><div class=""><div dir="ltr" class=""><div class="gmail_quote"><div dir="ltr" class=""><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">default,avdz</span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">K=ECP10MWB</span></p><div class="" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;"><br class=""></span></div><div class="" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;"> </span><span style="color: blue;" class="">set,mp2fit,</span></div><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">default,avdz/mp2fit</span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span style="color: blue;" class="">spdf,K,def2-qzvpp/mp2fit;c</span><span style="color: blue;" class=""> </span></p><div class="" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;"> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">set,dfjk,</span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">default,avdz/jkfit</span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">spdfg,K,def2-qzvpp/jkfit;c </span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">}</span></p><div class="" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;"> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt;"><span class="" style="color: blue;">DF-LCCSD(T),basis_mp2=mp2fit,basis_ccsd=mp2fit</span></p><div class=""><br class=""></div><div class=""><br class=""></div><div class="">you might also consider using a larger basis set for basis_ccsd at some point too (not for K, but avtz/mp2fit for the other atoms).</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><div class=""><br class=""></div></div></div></div></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Feb 25, 2015, at 7:31 AM, Hanusha Bhakhoa <<a href="mailto:hbhakhoa@gmail.com" class="">hbhakhoa@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div class="gmail_quote"><div dir="ltr" class=""><p class="MsoNormal">Dear all,</p><p class="MsoNormal"><br class=""></p><p class="MsoNormal">Greetings.</p><p class="MsoNormal"><br class=""></p><p class="MsoNormal">I want to perform a local correlated ccsd(t) computation
using the density-fitting approximation for a system containing C, N, H and K
atoms.</p><p class="MsoNormal"><br class=""></p><p class="MsoNormal">So, basically either an all-electron or an ECP basis set can
be used for the K atom.</p><p class="MsoNormal"><br class=""></p><p class="MsoNormal"><u class="">Using the ECP10MWB basis set for K and avdz basis set for
C, N, H atoms:</u></p><p style="margin-bottom:0.0001pt" class="">(1)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class="">
</span>Trial 1 was okay with the following jkfit basis
set:</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">basis</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">K=ECP10MWB</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">set,dfjk,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz/jkfit</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">spdfg,K,def2-qzvpp/jkfit,c </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">end</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p style="margin-bottom:0.0001pt" class="">(2)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class="">
</span>Trial 2 was okay with the following mp2fit basis
set:</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">basis</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">K=ECP10MWB</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">set,mp2fit,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz/mp2fit</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">spdf,K,def2-atzvpp/mp2fit;c </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">end</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">{df-hf,df_basis=mp2fit;wf,126,1,0}</span></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p style="margin-bottom:0.0001pt" class="">(3)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class="">
</span>Trial 3 (combination of the jkfit and mp2fit in
a single block) was okay.</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">basis</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">K=ECP10MWB</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">set,mp2fit,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz/mp2fit</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">spdf,K,def2-qzvpp/mp2fit;c </span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">set,dfjk,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz/jkfit</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">spdfg,K,def2-qzvpp/jkfit;c </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">end</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p style="margin-bottom:0.0001pt" class="">(4)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class="">
</span>However, when I add the command ‘DF-LCCSD(T)’ to
the input file, I end up with an error termination:</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">basis</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">K=ECP10MWB</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">set,mp2fit,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz/mp2fit</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">spdf,K,def2-qzvpp/mp2fit;c </span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">set,dfjk,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">default,avdz/jkfit</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">spdfg,K,def2-qzvpp/jkfit;c </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">end</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="color:blue" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue" class="">DF-LCCSD(T)</span></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt">Error:</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class="">Cannot find default basis ECP10MWB for atom K</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> Type=FIT</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> Context=MP2FIT</span></p><div style="margin-bottom: 0.0001pt;" class=""><span style="font-family:'Courier New';color:red" class=""> </span><br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> Please specify a default basis or define basis
sets for all atoms!</span></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt">Am I missing
something in the input file? -- Can you please advise how to solve this
problem?</p><p class="MsoNormal" style="margin-bottom:0.0001pt"><br class=""></p><p class="MsoNormal" style="margin-bottom:0.0001pt">It would be grateful if you can help me.</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt">Thank you.</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt">Kind
regards,</p><p class="MsoNormal" style="margin-bottom:0.0001pt">Hanusha</p>
</div>
</div><br class=""></div>
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