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<p class="MsoNormal">Hello</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I try to optimize the geometry of the copper complex of selenium diimide at the QCISD/def2-TZVP (def2-TZVPP for Cu) and QCISD(T)/def2-TZVP (def2-TZVPP for Cu) levels of theory. If I use the largest plausible noble gas core in calculations,
they convergence properly. However, if I try to include 3s and 3p electrons of copper atoms into to the correlation space,
<i style="">i.e.</i> I use slightly smaller frozen core, the CPHF does not convergence anymore (input below). Does anyone know where this problem originates from?
<span style=""></span>To my best knowledge, this problem should not arise from the Def2-TZVPP basis set since it is all electron basis set in case of copper.
</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Best wishes,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Jani Moilanen</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">ipnut:</p>
<p class="MsoNormal">***,qsicd,def2-TZVP<br>
memory,465,m<br>
gprint,orbitals<br>
geomtyp=xyz<br>
geometry={<br>
N 2.3293322982 -0.3193382070 0.0000000000<br>
Se 2.2251791788 -2.0236218093 0.0000000000<br>
N 0.5383325792 -2.2881873050 0.0000000000<br>
Cu -0.8987265307 -0.9879674984 0.0000000000<br>
N -2.3293322982 0.3193382070 0.0000000000<br>
Se -2.2251791788 2.0236218093 0.0000000000<br>
N -0.5383325792 2.2881873050 0.0000000000<br>
Cu 0.8987265307 0.9879674984 0.0000000000<br>
H -0.3497229432 3.3009231890 0.0000000000<br>
H 3.3197150569 -0.0358742249 0.0000000000<br>
H 0.3497229432 -3.3009231890 0.0000000000<br>
H -3.3197150569 0.0358742249 0.0000000000<br>
<br>
}<br>
<br>
basis={<br>
<br>
default=def2-TZVP,Cu=def2-TZVPP<br>
<br>
}<br>
<br>
{hf;wf,156,1,0;orbprint,2}<br>
<br>
{qcisd,maxit=80;core,13,3,13,3;natorb,5000.2,10}<br>
<br>
optg<br>
<br>
{put,molden,sc_qcisd.molden;orbital,5000.2}<br>
<br>
</p>
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