[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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