dtmoore at email.unc.edu
Thu Aug 29 08:11:22 BST 2002
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,
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
University of Otago
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