<div dir="ltr"><div class="gmail_extra">Hello,<div><br></div><div>I am trying to do freq calculation for F2(2+) molecule at MRCI level. For freq calculation I need to do CAS and MRCI without symmetry. As a first step, I have done CAS and MRCI with symmetry and got correct energies. Then I continue with nosym. For CAS I got the same energy as in the case with symmetry but for MRCI not. For MRCI (nosym) calculation, program uses not correct reference energy and produces not correct total energy of MRCI. I was trying to use many option but without success. <div class="gmail_extra"><br></div><div class="gmail_extra">Here is an input</div></div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra"> ***,F2(2+)</div><div class="gmail_extra"> memory,350,m</div><div class="gmail_extra"> gprint,orbital,civector;</div><div class="gmail_extra"> gthresh,energy=1.d-10</div><div class="gmail_extra"> r = 1.6099 ang;</div><div class="gmail_extra"> geometry={F1; !z-matrix geometry input</div><div class="gmail_extra"> F2,F1,r;</div><div class="gmail_extra"> }</div><div class="gmail_extra"> </div><div class="gmail_extra"> basis=aug-cc-pVTZ</div><div class="gmail_extra"> </div><div class="gmail_extra"> {hf;accu,16;</div><div class="gmail_extra"> wf,16,4,2}</div><div class="gmail_extra"> </div><div class="gmail_extra"> {multi;</div><div class="gmail_extra"> maxit,39;</div><div class="gmail_extra"> wf,16,4,2;</div><div class="gmail_extra"> orbital,2140.2}</div><div class="gmail_extra"> </div><div class="gmail_extra"> {mrci;</div><div class="gmail_extra"> orbit,2140.2;</div><div class="gmail_extra"> wf,16,4,2}</div><div class="gmail_extra"> </div><div class="gmail_extra"> symmetry,nosym</div><div class="gmail_extra"> </div><div class="gmail_extra"> {hf;accu,16;</div><div class="gmail_extra"> wf,16,1,2}</div><div class="gmail_extra"> </div><div class="gmail_extra"> {multi;</div><div class="gmail_extra"> start,2140.2;</div><div class="gmail_extra"> maxit,39;</div><div class="gmail_extra"> wf,16,1,2;</div><div class="gmail_extra"> orbital,2240.2}</div><div class="gmail_extra"> </div><div class="gmail_extra"> {mrci;</div><div class="gmail_extra"> orbit,2240.2;</div><div class="gmail_extra"> wf,16,1,2}</div><div class="gmail_extra"> </div><div class="gmail_extra"><div class="gmail_extra">{frequencies;</div><div class="gmail_extra"> symm,no}</div></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Because output is too large I just put here part of it.</div><div class="gmail_extra"><br></div><div class="gmail_extra">Here is energy from symmetric CASSCF</div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra">Results for state 1.4</div><div class="gmail_extra"> =====================</div><div class="gmail_extra"><br></div><div class="gmail_extra"> !MCSCF STATE 1.4 Energy -197.330948763044</div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra"><br></div><div class="gmail_extra">Here is results from non symmetric CASSCF (Both symm and nosymm have the same energies)</div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra">Results for state 1.1</div><div class="gmail_extra"> =====================</div><div class="gmail_extra"><br></div><div class="gmail_extra"> !MCSCF STATE 1.1 Energy -197.330948763044</div><div><br></div></div><div class="gmail_extra"><br></div><div class="gmail_extra">Here is reference wavefunction from symmetric MRCI (it is the same as CASSCF)</div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra"> Reference wavefunction optimized for reference space (refopt=1)</div><div class="gmail_extra"><br></div><div class="gmail_extra"> State Reference Energy </div><div class="gmail_extra"> 1 -197.33094876</div></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">and here is energy</div><div class="gmail_extra"><br></div><div class="gmail_extra"> !MRCI STATE 1.4 Energy -197.671580012360<br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div></div><div><div class="gmail_extra">Here is reference wavefunction from nonsymmetric MRCI (it is different from CASSCF)</div></div><div><br></div><div><div> Reference wavefunction optimized for reference space (refopt=1)</div><div><br></div><div> State Reference Energy </div><div> 1 -197.31016250</div></div><div><br></div><div>and the total energy is different from symmetric calculations</div><div><br></div><div>!MRCI STATE 1.1 Energy -197.646905059678<br></div><div><br></div><div><br></div><div>What I am doing wrong in nosym MRCI calculation and what I need to do in order to get the right energy with nosym MRCI?<br></div><div><br></div><div>Thank you David</div><div><br></div></div></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div><p dir="LTR" style="margin:0cm 0cm 0.0001pt;direction:ltr;font-size:11pt;font-family:Calibri,sans-serif"><img width="86" height="95" src="cid:image003.jpg@01D1DDD5.638D6B40" align="left" hspace="12" alt="סמליל חתימה"><u></u><b><span style="color:maroon">Dr. David Danovich</span></b><span lang="HE" dir="RTL" style="font-family:Arial,sans-serif"><u></u><u></u></span></p><div style="font-size:12.8px">The Lise Meitner Minerva Center for Computational Quantum Chemistry, <span style="font-size:12.8px">Institute of Chemistry, </span><span style="font-family:Calibri,sans-serif;font-size:11pt"><span style="font-size:10pt;font-family:Arial,sans-serif;color:rgb(0,51,0)">The Hebrew University of Jerusalem,<b> </b></span></span><span style="font-size:12.8px">Edmond J. Safra Campus - Givat Ram, </span><span style="font-size:12.8px">9190401 Jerusalem, Israel </span><span style="font-size:12.8px"> </span></div><div style="font-size:12.8px"><a href="http://yfaat.ch.huji.ac.il/david.html" style="font-size:12.8px" target="_blank">http://yfaat.ch.huji.ac.il/david.html</a><span style="font-size:12.8px">, e-mail:</span><span style="font-size:12.8px"> </span><a href="mailto:david.danovich@huji.ac.il" style="font-size:12.8px" target="_blank">david.danovich@mail.huji.ac.il</a></div><p dir="LTR" style="margin:0cm 0cm 0.0001pt;direction:ltr;font-size:11pt;font-family:Calibri,sans-serif"><span lang="HE" dir="RTL" style="font-size:10pt;font-family:Arial,sans-serif;color:rgb(0,102,255)"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669</span><br></span></p></div></div></div></div></div></div>
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