SHARC v3.0 with Orca interface

[ShouryoGhose]

Hello,
I am using SHARC 3.0 with ORCA 4.1. I am using TDDFT. My molecule is a transition metal Mn complex. I want to do sharc with 5 quintet and 3 triplets.
I generated the initial conditions. It was fine. but in the trajectory calculation in the first time step after doing the TDDFT, I get this error. I attached the error below..

Traceback (most recent call last):
File "/home/shouryo/sharc-3.0.2/bin/SHARC_ORCA.py", line 5281, in
main()
File "/home/shouryo/sharc-3.0.2/bin/SHARC_ORCA.py", line 5245, in main
errorcodes = runjobs(schedule, QMin)
File "/home/shouryo/sharc-3.0.2/bin/SHARC_ORCA.py", line 2888, in runjobs
saveFiles(WORKDIR, jobset[job])
File "/home/shouryo/sharc-3.0.2/bin/SHARC_ORCA.py", line 3416, in saveFiles
strings = get_dets_from_cis(f, QMin)
File "/home/shouryo/sharc-3.0.2/bin/SHARC_ORCA.py", line 3710, in get_dets_from_cis
dets[(iocc, ivirt, 1)] = struct.unpack('d', CCfile.read(8))[0]
struct.error: unpack requires a buffer of 8 bytes

Can anyone please help me with this??

Thank You

Shouryo

[maisebastian]

Dear Shouryo,
I think I have not seen this error before. Can you check whether the .cis files in the scratch directory are empty (i.e., their file size?). Please also check whether the ORCA calculation did successfully converge.

Also note that SHARC4 was released last week. It is a big change to the code that should make everything more efficient and flexible. It also supports ORCA5 and especially ORCA6, which are also much better than ORCA4. Given that you sound like you are at the beginning of your project, it might make sense to switch.

Best,
Sebastian

[ShouryoGhose]

I checked in the scratch directory. The .cis files are not empty( for the quintet it was 904 Kb, and for the triplet it is 2.3 Mb, also I checked the .log file. the orca successfully converge.
My project is already started. I was using SA-CASSCF, since for my molecule it was very computationally expensive, I wanted to try with TDDFT with ORCA.

re the SHARC4, we are currently trying to install the SHARC4; in the mean time I was trying to run it SHARC3.0.

Best
Shouryo

[maisebastian]

OK, thanks. The error message "struct.error: unpack requires a buffer of 8 bytes" indicates that something went wrong when reading from the .cis files. But troubleshooting that could be a bit more involved. Given that SHARC3 is old, I would not like to start debugging it. Can you please try the same calculation with SHARC_ORCA.py from SHARC4? To use the interfaces in SHARC4, you do not need to compile the Fortran code. Simply download SHARC4, prepare a correct Conda environment, then set

export SHARC=..../bin/
export SHARCLIB=..../lib/
export PYTHONPATH=$SHARCLIB:$PYTHONPATH

[ShouryoGhose]

For the share4, it is running. I did not get this error.

Thank you

Best
Shouryo