Molcas Forum

rojogrob

Member

Registered: 2017-08-03

Posts: 1

POLY_ANISO input file for centers not computed ab-initio, Orca 6.0 too

Hi,

I am facing a problem with the input file for running the POLY_ANISO tool in Orca 6.0,  in a case where some metal centers are being included without their single ion wavefunctions computed:

The input looks like:

&POLY_ANISO
NNEQ
6 F F
1 1 1 1 1 1
2 2 2 4 4 4
A A A B B B
1.97 1.97 1.97
1.97 1.97 1.97
1.97 1.97 1.97

-----------

Where the sites 4,5 and 6 are S=3/2 without computed single_aniso file (type B).

The output is giving the following error when reading input:

NNEQ: |E/D| for center 4 > 1/3

I have already tried:

&POLY_ANISO
NNEQ
6 F F
1 1 1 1 1 1
2 2 2 4 4 4
A A A B B B
0.0 0.0 1.97 1.97 1.97
0.0 0.0 1.97 1.97 1.97
0.0 0.0 1.97 1.97 1.97

to include D and E/D and also:

&POLY_ANISO
NNEQ
6 F F
1 1 1 1 1 1
2 2 2 4 4 4
A A A B B B
1.97 1.97 1.97 0.0 0.0
1.97 1.97 1.97 0.0 0.0
1.97 1.97 1.97 0.0 0.0

with the same error message.

This is an issue not explained in the POLY_ANISO manual at all, and I cannot make the program runs.

Any idea about this?

Thanks in advance,