tim at loki.otago.ac.nz
Thu Aug 29 10:46:07 BST 2002
Thanks for the help with the orbital nomenclature, I understand this now.
My case is a van der waals complex which is an open shell system
(triplet). It has Cs symmetry, here is some output for the A'' orbitals.
As you can see one of these is singly occupied - maybe significant?
Orb Occ Energy Couls-En
1.2 2 -0.7067 -11.9207
2.2 2 -0.5096 -9.9978
3.2 + -0.5359 -11.6760
here are the results for SA-CASSCF - they actually change again...
Orb Occ Energy
1.2 1.99972 -0.510689
2.2 1.94846 -0.688959
3.2 1.05284 -0.215618
Thanks for help
On Thu, 29 Aug 2002, Dave Moore wrote:
> Hi Tim,
> As far as I know, I have never encountered a case where the orbitals were
> not printed in order of increasing energy within their symmetry group ..
> perhaps you could give us some more details about your case.
> As far as the orbital labelling is concerned .. each *contracted* orbital
> (in a particular symmetry group) appears in the list in the format "<AN>
> <orb>", where AN is the atom number from the geometry spec. and orb is the
> designation of the AO in either spherical or cartesian terms (i.e. dxy vs
> d2). The reason there are 5 1s orbitals for atom 1 is that there are 5
> 1s-type contracted basis functions in the basis set for atom 1.
> Hope this helps,
> Dave Moore
> -----Original Message-----
> From: owner-molpro-user at molpro.bham.ac.uk
> [mailto:owner-molpro-user at molpro.bham.ac.uk]On Behalf Of Tim Robinson
> Sent: Thursday, August 29, 2002 5:15 AM
> To: molpro-user at stchem.bham.ac.uk
> Subject: printing orbitals
> Hi molpro users, I have two quick questions.
> When molpro prints orbitals, the order within a symmetry isn't always in
> increasing energy - what determines the order?
> at the start of the orbitals section why are there five 1s ie.
> 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py ...
> The first number (1) relates to the atom number but from then
> on I am confused. Sorry if this is has a trivial answer.
> Thanks in advance for replies
> Tim Robinson
> University of Otago
> New Zealand
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