Reading exported orbitals
jkerkin at cc.uoa.gr
Fri Feb 8 14:18:01 GMT 2002
Back in October, I had asked the Molpro list about some problems I had
trying to use the EXPORT command. After following the suggestion to
forget about this command, I used the command PUT,MOLDEN instead, and
installed the patch 2000.1.molden for higher accuracy, in order to be able
to reconstruct the density matrix.
I encounter a problem using this approach. Molden can only read up to f
(l=3) functions, and according to this, Molpro dumps only these orbitals.
However, I am trying to dump the orbitals from a cc-pVQZ calculation which
contains g functions, as well. These coefficients are not printed at all
I would like to ask if anyone could give me any hints on what changes
should be made in the source (/src/argos/intface.f file), in order to
print in the Molden input file the g (and maybe also the higher h and i
functions as well). I would also appreciate if any of the authors could
inform me on what convention is used in the normalization of the AOs and
the ordering of components, i.e. (in my case) when using the cartesian
components xxxx, xxxy, etc.
I still use the Molpro 2000.1 version.
On Sat, 27 Oct 2001, Peter Knowles wrote:
> I think at this point we can say definitively that the EXPORT command
> should essentially be forgotten about. It was originally set up when
> orbital and density records were simple dumps of the (floating-point)
> numbers; now they contain lots of metadata as well, and any attempt to
> EXPORT them as floating point may well cause floating point exceptions
> on, for example, Alpha hardware.
> The recommended alternative is to use the interface to the molden (
> http://www.caos.kun.nl/~schaft/molden/molden.html ) code (see Molpro
> manual section 12.3.1,
> ) in which are dumped the geometry, MO coefficients and occupation
> numbers. Provided that one always dumps natural orbitals, this should
> be enough to reconstruct the density matrix as well.
> The precision of the dumped MO coefficients has for these purposes been
> raised through patch 2000.1.molden
> At Tue, 18 Sep 2001 17:57:18 +0300 (EET DST),
> Ioannis Kerkines wrote:
> > Hello,
> > I have used the EXPORT card to export the orbitals of the records 2130.2
> > and 2140.2. After that, I have used the Fortran code specified in the
> > manual in order to read these two exported binary files. I get two files
> > (one for 2130.2 and one for 2140.2) with lots of numbers. Does anybody
> > know how to read this file?
> > I have spotted in various places in these last files, the nuclear charges,
> > the geometry, the coefficients of the basis functions in each molecular
> > orbital and the MO eigenvalues. There are also lots of zeroes (actually
> > there are numbers like 10**(-322) = 0 ).
> > In which lines are the above data located? And what about in the record
> > 2140.2 when doing a state-averaged CASSCF?
> > Best Regards,
> > John Kerkines
> Prof. Peter J. Knowles
> Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
> School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
> WWW http://www.tc.bham.ac.uk/~peterk/
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