<div dir="ltr">Hello,<div><br></div><div>I have done freq calculation with following input. Freq calculation seems to be correct. It is TS with one imaginary freq but ZPE correction equals exact 0.0000000. Is it correct?</div><div><br></div><div>Thank you  David</div><div><br></div><div>Part of output  </div><div><br></div><div><div>Normal Modes of imaginary frequencies</div><div><br></div><div>                                  1</div><div> Wavenumbers [cm-1]          703.06</div><div> Intensities [km/mol]          0.00</div><div> Intensities [relative]        0.00</div><div>           F1X1             0.00000</div><div>           F1Y1             0.00000</div><div>           F1Z1             0.16223</div><div>           F2X2             0.00000</div><div>           F2Y2             0.00000</div><div>           F2Z2            -0.16223</div><div><br></div><div><br></div><div> Normal Modes of low/zero frequencies</div><div><br></div><div>                                  1           2           3           4           5</div><div> Wavenumbers [cm-1]            0.00        0.00        0.00        0.00        0.00</div><div> Intensities [km/mol]          0.00        0.00        0.00        0.00        0.00</div><div> Intensities [relative]        0.00        0.00        0.00        0.00        0.00</div><div>           F1X1             0.00000     0.16223     0.00000     0.00000     0.16223</div><div>           F1Y1             0.16736     0.00000     0.00000     0.15693     0.00000</div><div>           F1Z1             0.00000     0.00000     0.16223     0.00000     0.00000</div><div>           F2X2             0.00000    -0.16223     0.00000     0.00000     0.16223</div><div>           F2Y2            -0.15693     0.00000     0.00000     0.16736     0.00000</div><div>           F2Z2             0.00000     0.00000     0.16223     0.00000     0.00000</div><div><br></div><div><br></div><div> Zero point energy:  0.00000000 [H]        0.00 [1/CM]        0.00 [KJ/MOL]</div><div> Frequency information read from record  5400.2</div><div><br></div><div> MRCI/aug-cc-pVTZ energy=   -197.671580013658</div></div><div><br></div><div><br></div><div><br></div><div>INPUT:</div><div><br></div><div><div>***,F2(2+)</div><div> memory,350,m</div><div> gprint,orbital,civector;</div><div> gthresh,energy=1.d-10</div><div> symmetry,nosym</div><div>  r  = 1.60995 ang;</div><div> geometry={F1;                                                                   !z-matrix geometry input</div><div>           F2,F1,r;</div><div>           }</div><div> </div><div> basis=aug-cc-pVTZ</div><div> </div><div> {hf;accu,16;</div><div> wf,16,1,2}</div><div> </div><div> {multi;</div><div> pspace,1;</div><div> maxit,39;</div><div> wf,16,1,2}</div><div> </div><div> {mrci;</div><div> pspace,1;</div><div> wf,16,1,2}</div><div> </div><div> frequencies</div></div><div class="gmail_extra"><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="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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