SHARC4 with ADF 2025.105

[ShouryoGhose]

Dear All,

I am trying to use the SHARC4 with the ADF 2025.105 package.
However the problem that i am facing in the AOOverlap calculations.

I pasted the Error

Traceback (most recent call last):
File "/home/shouryo/ams2025.105/scripting/scm/plams/tools/kftools.py", line 76, in read
tmp = self._sections[section] # type: ignore
~~~~~~~~~~~~~~^^^^^^^^^
KeyError: 'Matrices'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/home/shouryo/sharc4-4.0.1/bin/SHARC_AMS_ADF.py", line 4192, in
main()
File "/home/shouryo/sharc4-4.0.1/bin/SHARC_AMS_ADF.py", line 4156, in main
errorcodes = run_wfoverlap(QMin, errorcodes)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/shouryo/sharc4-4.0.1/bin/SHARC_AMS_ADF.py", line 3256, in run_wfoverlap
get_Double_AOovl(QMin)
File "/home/shouryo/sharc4-4.0.1/bin/SHARC_AMS_ADF.py", line 3413, in get_Double_AOovl
NAO, Smat = get_smat(filename)
^^^^^^^^^^^^^^^^^^
File "/home/shouryo/sharc4-4.0.1/bin/SHARC_AMS_ADF.py", line 3061, in get_smat
Smat = f.read('Matrices', 'Smat')
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/shouryo/ams2025.105/scripting/scm/plams/tools/kftools.py", line 347, in read
ret = self.reader.read(section, variable)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/shouryo/ams2025.105/scripting/scm/plams/tools/kftools.py", line 78, in read
raise KeyError("Section {} not present in {}".format(section, self.path))
KeyError: 'Section Matrices not present in /media/shouryo/Data/SHARC/ADF/Quintet_3/TRAJ_00007/QM/AMS_ADF/AOoverlap/TAPE15'

the overlap matrix is not printed I guess.

Could anyone help in this regard?

Thank you

Best
Shouryo