viewing MOs written to molden-formatted file

[Dave Moore]

Hi,

Make sure your patches are up-to-date ... especially a recent one called (I
think) brueck_save if you are doing BCCD calculations with the SAVE option.
If you are not doing BCCD, then I can't tell immediately know what the
problem is, and I can't really help you further without more detailed info
about the input file.  Hope this helps,

Dave Moore
FOM Rijnhuizen
Edisonbaan 14
3439 MN, Nieuwegein
The Netherlands
+31+30 609-6826
FAX:   603-1204


-----Original Message-----
From: owner-molpro-user at molpro.bham.ac.uk
[mailto:owner-molpro-user at molpro.bham.ac.uk]On Behalf Of Olga Dmitrenko
Sent: Monday, October 28, 2002 6:23 PM
To: molpro-user at molpro.net
Subject: viewing MOs written to molden-formatted file


Dear Molpro-users,

I am trying to view the orbitals saved as text file that can be read by
Molden.
In order to get this I've used the following line in the input file:

put,molden,PERetTSplanarcas.molden

I did it before successfully with Version 98.1, but not now with Version
2000.1.
The problem is in text file with orbitals I am getting, it does not contain
the
orbital information (see below).

Is there any way to force program to produce correct molden file with
orbital information
like it was in older version?

I would be very grateful for any helpful information.
Thanks,
Olga Dmitrenko


Part of my PERetTSplanarcas.molden file obtained with Version 2000.1:
Ene=       2.0000
 Spin= Alpha
 Occup=   2.000000
   1   0.00000000000
   2   0.00000000000
   3   0.00000000000
   4   0.00000000000
   5   0.00000000000
   6   0.00000000000
   7   0.00000000000
   8   0.00000000000
   9   0.00000000000
  10   0.00000000000

.........
100   0.00000000000
 101   0.00000000000
 102   0.00000000000
 Ene=       2.0000
 Spin= Alpha
 Occup=   ********
   1   0.00000000000
   2   0.00000000000
   3   0.00000000000
   4   0.00000000000
   5   0.00000000000
   6   0.00000000000
   7   0.00000000000
   8   0.00000000000
   9   0.00000000000
  10   0.00000000000