Reading the exported file

[Peter Knowles]

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,
http://www.tc.bham.ac.uk/molpro/molpro2000.1/doc/manual/node98.html#9025
) 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

Peter

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/