[molpro-user] CASSCF and orbital rotations

Kaveh Haghighi Mood haghighi at pc.rwth-aachen.de
Wed May 21 18:17:39 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 

    Any clarification appreciated,

     Thank you,

Kaveh Haghighi Mood
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