<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">There is no ccsd(t) densities to get gexpec values at this level in Molpro. You can use finite field method for ccsd(t) to calculate<div>dipole or higher moments at this level of correlation. Here is molpro manual section on finite field calcs:<div> <a href="http://www.molpro.net/info/current/doc/manual/node457.html">http://www.molpro.net/info/current/doc/manual/node457.html</a></div><div> </div><div>Best</div><div>Jacek</div><div><br><div><div>On Jun 27, 2012, at 4:58 AM, Christian Cioce wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">Hi, I'm having trouble computing multipole moments at the CCSD(T) level of theory with the GEXPEC keyword. Using a similar sample input for H2O (within the Molpro User's Manual), I have the following</span><u style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">properly working</u><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"> input file:</span><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><div><font color="#666666">geometry={</font></div><div><font color="#666666">2</font></div><div><font color="#666666">N2 Monomer</font></div>
<div><font color="#666666">N 0.000000 0.000000 -0.549000</font></div><div><font color="#666666">N 0.000000 0.000000 0.549000</font></div><div><font color="#666666">}</font></div><div>
<font color="#666666">geomtyp=xyz</font></div>
<div><font color="#666666"><br></font></div><div><font color="#666666">gexpec,dm,sm,qm !compute dipole and quadrupole moments</font></div><div><font color="#666666"><br></font></div><div><font color="#666666">$methods=[hf,multi,ci] !do hf, casscf, mrci</font></div>
<div><font color="#666666">basis=AV5Z</font></div><div><font color="#666666">do i=1,#methods !loop over methods</font></div><div><font color="#666666">$methods(i) !run energy calculation</font></div>
<div><font color="#666666">e(i)=energy</font></div><div><font color="#666666">dip(i)=dmz !save dipole moment in variable dip</font></div><div><font color="#666666">quadxx(i)=qmxx !save quadrupole momemts</font></div>
<div><font color="#666666">quadyy(i)=qmyy</font></div><div><font color="#666666">quadzz(i)=qmzz</font></div><div><font color="#666666">smxx(i)=xx !save second momemts</font></div><div><font color="#666666">smyy(i)=yy</font></div>
<div><font color="#666666">smzz(i)=zz</font></div><div><font color="#666666">enddo</font></div><div><font color="#666666">table,methods,dip,smxx,smyy,smzz !print table of first and second moments</font></div><div>
<font color="#666666">table,methods,e,quadxx,quadyy,quadzz !print table of quadrupole moments</font></div>
</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
This input file renders appropriate (normal) output:</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<div> <font color="#666666">METHODS DIP SMXX SMYY SMZZ</font></div><div><font color="#666666"> HF 0.0 -7.71965855 -7.71965855 -8.64863534</font></div><div><font color="#666666"> MULTI 0.0 -7.52595656 -7.52595656 -8.71606123</font></div>
<div><font color="#666666"> CI 0.0 -7.59202157 -7.59202186 -8.72499509</font></div><div><font color="#666666"><br></font></div><div><font color="#666666"> METHODS E QUADXX QUADYY QUADZZ</font></div>
<div><font color="#666666"> HF -108.9928938 0.46448839 0.46448839 -0.92897679</font></div><div><font color="#666666"> MULTI -109.1415178 0.59505234 0.59505234 -1.19010467</font></div><div><font color="#666666"> CI -109.3997302 0.56648690 0.56648647 -1.13297337</font></div>
</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">But when I then alter the methods in the original input file to calculate the moments following a CC calculation, the results aren't as expected...</div>
<div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
Truncated input file:</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<font color="#666666">$methods=[hf,mp2,ccsd,ccsd(t)]</font></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
and the resulting output:</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<div> <font color="#666666">METHODS DIP SMXX SMYY SMZZ</font></div><div><font color="#666666"> HF 0.0 -7.71965855 -7.71965855 -8.64863534</font></div><div><font color="#666666"> MP2 0.0 -7.71965855 -7.71965855 -8.64863534</font></div>
<div><font color="#666666"> CCSD 0.0 -7.71965855 -7.71965855 -8.64863534</font></div><div><font color="#666666"> CCSD(T) 0.0 -7.71965855 -7.71965855 -8.64863534</font></div><div><font color="#666666"> </font></div>
<div><font color="#666666"><br></font></div><div><font color="#666666"> METHODS E QUADXX QUADYY QUADZZ</font></div><div><font color="#666666"> HF -108.9928938 0.46448839 0.46448839 -0.92897679</font></div>
<div><font color="#666666"> MP2 -109.4037581 0.46448839 0.46448839 -0.92897679</font></div><div><font color="#666666"> CCSD -109.3945766 0.46448839 0.46448839 -0.92897679</font></div><div><font color="#666666"> CCSD(T) -109.4155011 0.46448839 0.46448839 -0.92897679</font></div>
</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">It seems as though the CC routines aren't generating a new wavefunction or dumps for the properties routine to use and so when requested, the multipoles are using the original SCF wavefunction to calculate the multipoles, but I'm not sure of that. Am I doing something wrong in my input file? All I want to do is calculate the quadrupole tensor for the N2 monomer at the CCSD(T) level of theory.</div>
<div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
Thanks in advance for your help!</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
Best,</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">Chris</div>
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