<div dir="ltr">Thanks!</div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, May 7, 2016 at 10:53 AM, Kirk Peterson <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Hi Amit,<div><br></div><div>as far as I know, one doesn’t have to treat ECP-based calculations any differently compared to those without. It is a little surprising you get the same CP corrected binding energies with these two basis sets, but DZ results can be strange sometimes.</div><div><br></div><div>regards,</div><div><br></div><div>-Kirk</div><div><br></div><div><br><div><blockquote type="cite"><div><div class="h5"><div>On May 6, 2016, at 5:21 AM, Amit Sharma <<a href="mailto:greifsw@gmail.com" target="_blank">greifsw@gmail.com</a>> wrote:</div><br></div></div><div><div><div class="h5"><div dir="ltr">Hi all, <div>I want to calculate BSSE where one of the atoms has an ECP potential basis on it. Should BSSE be computed differently for ECP? There is some discussion in the literature about switching off the core but I am not sure how to do that in molpro. </div><div><br></div><div>As a test I compute BSSE for two noble gas atoms with AVDZ basis and get a BSSE of about 47 cm-1. Then I switch the basis on one of the atoms to be def2-SVPD and I get BSSE which is twice that of the AVDZ result (about 97 cm-1). </div><div><br></div><div>However, the CP corrected interaction energy is approximately the same between the two calculations. 400 cm-1 vs 403 cm-1, so maybe nothing special needs to be done. Can anyone please help clarify this for me.</div><div>Thanks</div><div>Amit</div><div><br></div><div><div style="margin:0px;line-height:normal"><span style="font-family:Menlo;font-size:13px;color:rgb(206,121,36)">***</span><span style="font-family:Menlo;font-size:13px">, Ar </span><span style="font-family:Menlo;font-size:13px;color:rgb(206,121,36)">+</span><font face="Menlo"> he bsse </font></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>geometry</span><span style="color:rgb(206,121,36)">=</span><span>{Ar</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>He Ar Rx}</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>Rx</span><span style="color:rgb(206,121,36)">=5.0</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>!basis</span><span style="color:rgb(206,121,36)">=</span><span>avdz,he</span><span style="color:rgb(206,121,36)">=</span><span>avdz</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>basis</span><span style="color:rgb(206,121,36)">=</span><span>def2-SVPD,he</span><span style="color:rgb(206,121,36)">=</span><span>avdz</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> text,calculation </span><span style="color:rgb(206,121,36)">for</span><span> complex</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> hf !RHF </span><span style="color:rgb(206,121,36)">for</span><span> total system</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> ccsd</span><span style="color:rgb(213,59,211)">(</span><span>t</span><span style="color:rgb(213,59,211)">)</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> e_Arhe</span><span style="color:rgb(206,121,36)">=</span><span>energy !save energy in variable e_Arhe</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> text,cp calculation </span><span style="color:rgb(206,121,36)">for</span><span> HE</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> dummy,Ar !make Ar a dummy</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> hf !RHF </span><span style="color:rgb(206,121,36)">for</span><span> He</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> ccsd</span><span style="color:rgb(213,59,211)">(</span><span>t</span><span style="color:rgb(213,59,211)">)</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> e_he</span><span style="color:rgb(206,121,36)">=</span><span>energy !save energy in variable e_he</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> text,cp calculation </span><span style="color:rgb(206,121,36)">for</span><span> Ar</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> dummy,he !make he dummy</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> hf</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> ccsd</span><span style="color:rgb(213,59,211)">(</span><span>t</span><span style="color:rgb(213,59,211)">)</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> e_Ar</span><span style="color:rgb(206,121,36)">=</span><span>energy !save energy in variable e_Ar</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> text,separate calculation </span><span style="color:rgb(206,121,36)">for</span><span> he</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> symmetry,x,y</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> geometry</span><span style="color:rgb(206,121,36)">=</span><span>{he} !geometry </span><span style="color:rgb(206,121,36)">for</span><span> he alone</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> hf !RHF </span><span style="color:rgb(206,121,36)">for</span><span> He</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> ccsd</span><span style="color:rgb(213,59,211)">(</span><span>t</span><span style="color:rgb(213,59,211)">)</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> e_he_inf</span><span style="color:rgb(206,121,36)">=</span><span>energy !save energy in variable e_he_inf</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> text,separate calculation </span><span style="color:rgb(206,121,36)">for</span><span> Ar</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> symmetry,x,y</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> geometry</span><span style="color:rgb(206,121,36)">=</span><span>{Ar} !geometry </span><span style="color:rgb(206,121,36)">for</span><span> Ar alone</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> hf !scf </span><span style="color:rgb(206,121,36)">for</span><span> Ar</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> ccsd</span><span style="color:rgb(213,59,211)">(</span><span>t</span><span style="color:rgb(213,59,211)">)</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span> e_Ar_inf</span><span style="color:rgb(206,121,36)">=</span><span>energy !save energy in variable e_Ar_inf</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span></span><br></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>de</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">=</span><span style="color:rgb(213,59,211)">(</span><span>e_Arhe-e_he_inf-e_Ar_inf</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">*</span><span>tocm !compute uncorrected interaction energy</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>de_cp</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">=</span><span style="color:rgb(213,59,211)">(</span><span>e_Arhe-e_he-e_Ar</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">*</span><span>tocm !compute counter-poise corrected interaction energy</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>bsse_he</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">=</span><span style="color:rgb(213,59,211)">(</span><span>e_he-e_he_inf</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">*</span><span>tocm !BSSE </span><span style="color:rgb(206,121,36)">for</span><span> he</span></div><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>bsse_Ar</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">=</span><span style="color:rgb(213,59,211)">(</span><span>e_Ar-e_Ar_inf</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">*</span><span>tocm !BSSE </span><span style="color:rgb(206,121,36)">for</span><span> Ar</span></div><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo">
</p><div style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span>bsse_tot</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">=</span><span>bsse_he</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span style="color:rgb(206,121,36)">+</span><span>bsse_Ar</span><span style="color:rgb(213,59,211)">(</span><span>i</span><span style="color:rgb(213,59,211)">)</span><span> !total BSSE</span></div></div></div></div></div>
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