Issues with overlap calculation in Bagel Interface

[MartinPeschel]

Hi!

I have encountered an issue when running initial conditions with the Bagel interface. The Bagel calculation runs smoothly. The calculation of the initial overlaps crashes.

QM.out:

>>>>>>>>>>>>> Starting the BAGEL job execution
copying from file  /home.io/map/sharc/sharc_3.0.1/sharc/tests_rdv/traj_bagel/ICOND_00001/SAVE/archive.1.old.archive  to file  /scratch/map/81820/ICOND_00001/master_1/archive.archive

Running with OpenMP (1 cores)
START:  /scratch/map/81820/ICOND_00001/master_1         2023-10-31 15:56:25.713577      "/opt/adm/bagel/rev-210120/bin/BAGEL     "
FINISH: /scratch/map/81820/ICOND_00001/master_1         2023-10-31 15:58:45.997774      Runtime: 0:02:20.284197 Error Code: 0
>>>>>>>>>>>>> Saving files
/home.io/map...01/SAVE/orbitals.molden.1
  .. transforming to cartesian AO basis
/home.io/map...el/ICOND_00001/SAVE/mos.1
/home.io/map...l/ICOND_00001/SAVE/dets.1
Saving Runtime: 0:00:00.317126
>>>>>>>>>>>>> Starting the WFOVERLAP job execution
START:  /scratch/map/81820/ICOND_00001/WFOVL_1_1        2023-10-31 15:58:48.329854      "/home.io/map...ap.x -m 1000 -f wfovl.inp"
FINISH: /scratch/map/81820/ICOND_00001/WFOVL_1_1        2023-10-31 15:58:48.428781      Runtime: 0:00:00.098927 Error Code: 1
Error Codes:
        WFOVL_1_1       1
Some subprocesses did not finish successfully!

Turning debug mode on, it seems that the number of orbitals in the mo-files and the aoovl file that are passed to wfoverlap are incompatible.

wfovl.err: read_col_moheader: MOcoef file states different number of atomic orbitals than AOoverlap file. naotmp = 120, nao = 114 1

The difference seems to be the number of frozen core orbitals. No frozen core orbitals in the MO-files, 6 frozen core orbitals in the aoovl file. Any idea what might be going wrong?