Repeating times found--ambiguous target

[Subin Adhikari]

Dear users and developers,

In order to extract the x-dipole moment for the x-kick I ran the following command and  got the error as shown below. This issue has been raised once without any solution (https://nwchemgit.github.io/Special_AWCforum/st/id2767/nw_rtparse.py.html).

Any insight would help. Thanking you.

Regards

SA

__________________________________________________________________

$python3 ./nw_rtparse.py -xdipole -px -tkick_x vol1.out > x.dat
Traceback (most recent call last):
  File "./nw_rtparse.py", line 381, in <module>
    main()
  File "./nw_rtparse.py", line 325, in main
    data1 = postprocess_check (opts, data1)
  File "./nw_rtparse.py", line 79, in postprocess_check
    raise Exception ("Error: Repeating times found--ambiguous target.  Multiple geometries?  Using closedshell target for openshell or spin-orbit?")
Exception: Error: Repeating times found--ambiguous target.  Multiple geometries?  Using closedshell target for openshell or spin-orbit?

[Edoardo Aprà]

Could you post the files that resulted in this error?

[Subin Adhikari]

Hi,

The input and output files are attached.

Thanks.

SA

[Edoardo Aprà]

As the error message is implying, you are analyzing an open-shell output while the default for nw_rtparse.py is closed-shell.

Looking at the nw_rtparse.py options by examining the output of nw_rtparse.py - h shows you how to fix your problem

$ python3 nw_rtparse.py -h | grep clo
  -s STR, --spin=STR    target spin: closedshell (default), alpha, beta, total

If you use the option -s total, then the error message vanishes.

nw_rtparse.py -s total xdipole -px -tkick_x vol1.out > x.dat

[Subin Adhikari]

Thank you Edoardo for the clarification. Will proceed with it.

SA 

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