[molpro-user] MRAQCC closed orbital occupancies

[David Scarborough]

Hello,

I'm running a MRAQCC single point energy calculation with the following
input:

{mcscf,maxit=100
occ,26
closed,20
wf,nelec=46,spin=0,charge=0,sym=1
print,orbitals,virtuals
cpmcscf,hess
}

{aqcc,maxit=250
core,6
wf,nelec=46,spin=0,charge=0,sym=1
natorb,print=20
}

The natural orbitals from the AQCC step suggest that the six core orbitals
have double occupancy but the remaining 14 closed orbitals do not. Also the
virtual orbitals from number 27 onwards have non-zero occupancies. Is there
an error in my input that is resulting in the closed orbitals not
maintaining an occupancy of two? Why are the virtual orbitals outside the
active space occupied?

I obtain the same solution whether I include the occ and closed commands in
the AQCC block or not.

Thank you for your help.
David.
Postgraduate research student
david.l.scarborough at gmail.com
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