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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 <BR>
orbital 59.2 (which is from the active space) with 48.2 (which is not from the active space), but when I <BR>
draw the orbitals with molden I found that the orbital's graph of 59.2 is not exchanged with the orbital's <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></body>
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