<html><head><base href="x-msg://109/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Rana,<div><br></div><div>which version of Molpro are you using? Does the output from multi not print that these two orbitals have been</div><div>rotated? Generally rotation by 0 degs as you've specified is equivalent to rotation by 90, which is to swap. Of course</div><div>even if you swap these two initial orbitals, there is no reason why in the course of the MCSCF iterations the character</div><div>of these orbitals couldn't switch back again if it resulted in a lower energy.</div><div><br></div><div>On another note, the record you're specifying in your orbital directive seems incorrect to me. These should have a</div><div>syntax something like XXXX.2, where XXXX is the record number (typical value around 2100 to 4100) and the .2 specifies</div><div>to use Molpro temporary file 2 (which you are saving to wf0rotta2a1)</div><div><br></div><div>Also if the multi program requires more than 10 iterations to converge it almost always indicates a problem with the </div><div>definition of the active space.</div><div><br></div><div>best,</div><div><br></div><div>Kirk</div><div><br></div><div><br><div><div>On Feb 14, 2012, at 12:40 AM, Rana Zahdeh wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div class="hmmessage" style="font-size: 10pt; font-family: Tahoma; "><div dir="ltr">Dear MOLPRO users,<br> <br>I face a problem in the convergence of the MCSCF wave function, so I'm trying to rotate two orbitals,<br>Wishing that this may help in the convergence of the MCSCF. Below is my input file, I tried to rotate the<span class="Apple-converted-space"> </span><br>orbital 59.2 (which is from the active space) with 48.2 (which is not from the active space), but when I<span class="Apple-converted-space"> </span><br>draw the orbitals with molden I found that the orbital's graph of 59.2 is not exchanged with the orbital's<span class="Apple-converted-space"> </span><br>graph of 48.2. Why this exchange didn't take place? is there a problem with my input file?<br> <br>memory,150,m<br>gprint,orbital,civector<br>file,1,/scratch/ranaobaid/wfu/int0rottta2a1<br>file,2,/scratch/ranaobaid/wfu/wf0rottta2a1<br>basis=vdz !define basis<br>fir=0<br>fi=fir<br>s=sin(fi)<br>c=cos(fi)<br>dfi=5e-3<br>ffir=0 !define bond distances<br>ffi=ffir<br>ss=sin(ffi)<br>cc=cos(ffi)<br>dffi=5e-3<br>geomtyp=xyz<br>include cpoxoequi.inp<br>hf<br><br>{multi;occ,27,8,19,5;closed,27,3,18,1;wf,110,1;state,2;weight,0,1;orbital,245410;start,245410;rotate,59.2,48.2,0;maxiter,80,80}<br>put,molden,mcscfrot1.molden<br><br>Note, the above input file is converged when I used the multi command as follows:<br> <br>{multi;occ,27,8,19,5;closed,27,3,18,1;wf,110,1;orbital,245410;maxiter,80,80}<br><br>Will you please help me to know what the problem is?<br> <br>Looking forward to hearing from you....<br> <br>Thanks in advance,<br>Rana.<br></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></div></span></blockquote></div><br></div></body></html>