[molpro-user] CASSCF and orbital rotation

Kaveh Haghighi Mood haghighi at pc.rwth-aachen.de
Thu May 22 09:39:07 BST 2014


Dear all,

I want to do CASSCF(4,4) and restrict my active space to pi and pi* 
orbitals for carbon dimer .   Orbitals 5-6-8-9 have pi symmetry so I 
decided to rotate 7 and 9 to have pure pi active space. In output, I can 
see "ROTATION OF ORBITALS   9.1    7.1       90.00 DEGREES" but 
apparently orbital order goes back to original order during the 
calculation and final results (orbitals and energy)  looks exactly same 
if I remove rotate keyword. is there anyway to force molpro to keep the 
order?
my input look like this:

  ***,C2 CAS44
  file,2,C244.orb,new;
  file,2,C244.wfu
  punch,C2HF.pun;
  Gprint,basis; ! Print basis information ,
  Gprint,orbital;
  Gprint,civector; !
  Gprint,ref;
  basis=cc-pVTZ;
  cartesian
  symmetry,nosym
  geomtyp=xyz
  geometry={
  2
  sdfsdf
  C     ,0.000000 ,0.000000 ,0.000000
  C     ,0.000000 ,0.000000 ,1.242500
}
rhf;
{casscf;
rotate,9.1,7.1,0;
CLOSED,4;
occ,8;
iprint,civector;canonical;orbital,5020.2}
{put,molden,c244.molden;orbital,5020.2}
---



    Any clarification appreciated,

     Thank you,

Kaveh Haghighi Mood



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