<div dir="ltr"><p class="MsoNormal">Dear all,</p><p class="MsoNormal"><br></p>

<p class="MsoNormal">Greetings.</p><p class="MsoNormal"><br></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></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></p>

<p class="MsoNormal"><u>Using the ECP10MWB basis set for K and avdz basis set for
C, N, H atoms:</u></p>

<p class="" style="margin-bottom:0.0001pt">(1)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'">   
</span>Trial 1 was okay with the following jkfit basis
set:</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">basis</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">K=ECP10MWB</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">set,dfjk,</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz/jkfit</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">spdfg,K,def2-qzvpp/jkfit,c </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">end</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="" style="margin-bottom:0.0001pt">(2)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'">   
</span>Trial 2 was okay with the following mp2fit basis
set:</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">basis</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">K=ECP10MWB</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">set,mp2fit,</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz/mp2fit</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">spdf,K,def2-atzvpp/mp2fit;c </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">end</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">{df-hf,df_basis=mp2fit;wf,126,1,0}</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="" style="margin-bottom:0.0001pt">(3)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'">   
</span>Trial 3 (combination of the jkfit and mp2fit in
a single block) was okay.</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">basis</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">K=ECP10MWB</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">set,mp2fit,</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz/mp2fit</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">spdf,K,def2-qzvpp/mp2fit;c </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">set,dfjk,</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz/jkfit</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">spdfg,K,def2-qzvpp/jkfit;c </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">end</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="" style="margin-bottom:0.0001pt">(4)<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'">   
</span>However, when I add the command ‘DF-LCCSD(T)’ to
the input file, I end up with an error termination:</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">basis</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">K=ECP10MWB</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">set,mp2fit,</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz/mp2fit</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">spdf,K,def2-qzvpp/mp2fit;c </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">set,dfjk,</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">default,avdz/jkfit</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">spdfg,K,def2-qzvpp/jkfit;c </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">end</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">{df-hf,df_basis=dfjk;wf,126,1,0}</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:blue">DF-LCCSD(T)</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">Error:</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red">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"> Type=FIT</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red"> Context=MP2FIT</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red"> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red"> Please specify a default basis or define basis
sets for all atoms!</span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<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"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">Thank you.</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">Kind
regards,</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">Hanusha</p><p class="MsoNormal" style="margin-bottom:0.0001pt"><br></p><p class="MsoNormal" style="margin-bottom:0.0001pt">---------------------------------</p><div><div class="gmail_signature"><div dir="ltr"><div><p class="MsoNormal" style="margin-bottom:0.0001pt">Hanusha
Bhakhoa</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">MPhil/PhD
scholar</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">Computational
Chemistry Group</p>

<p class="MsoNormal" style="margin-bottom:0.0001pt">University
of Mauritius</p>

<b><span style="font-size:11pt;line-height:107%;font-family:Calibri,sans-serif"><a href="http://sites.uom.ac.mu/ccuom">http://sites.uom.ac.mu/ccuom</a></span></b><br></div></div></div></div>
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