<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Jun,<div><br></div><div>in your wf card you specify symmetry 1, so without symmetry you correctly get the doublet-Pi state of OH. With symmetry</div><div>turned on you of course need to specify symmetry 2 to obtain the same state. </div><div><br></div><div>best,</div><div><br></div><div>Kirk</div><div><br></div><div><br><div><div>On Nov 11, 2011, at 12:23 PM, Li Jun wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=gb2312"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><div>Dear Molpro users,<br><br> I found that total energy results are different for OH single point energy </div><div>with symmetry auto : F12B : -75.51574712</div><div>or without symmetry : F12B : -75.66562152</div><div>in UCCSD(T)-F12 calculations of Version 2010.1 molpro. </div><div>Interestingly, it gave the same results for CO system.</div><div> </div><div> I note that setting SYMMETRY, AUTO works fine in page 233, molpro 2010 manual. So it is a bug here? </div><div> </div><div>The input is like:</div><div> </div><div> ***, ho<br>memory,150,M<br>geomtyp=XYZ<br>symmetry,nosym / or symmetry, auto<br>angstrom<br>geometry={<br>2<br>cartesian<br>H 0.000000 0.000000 -0.870632<br>O 0.000000 0.000000 &nbs
p; 0.108829<br>}<br>basis=avtz</div><div>{hf;wf,9,1,1;}<br>{uccsd(t)-f12;}</div><div>---</div><div> </div><div>Thanks</div><div> </div><div>Jun Li</div><div>UNM</div></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>