viewing MOs written to molden-formatted file
Olga Dmitrenko
odmitr at UDel.Edu
Mon Oct 28 17:22:58 GMT 2002
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
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