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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Error in Optimization and Frequency calculation #65

Closed lukhman9020 closed 10 months ago

lukhman9020 commented 11 months ago

Dear Sharc-md Developer, I face error like this while running the calculation :

cp: cannot stat ‘/home/mhgroup1/lukhman/sharc_setup/optfreq/SingletOrbitals.RasOrb’: No such file or directory cp: cannot stat ‘/home/mhgroup1/lukhman/empty//WORK/MOLCAS//SingletOrbitals.*’: No such file or directory

So can you please tell me where I will get this file prior to the calculation? should it have been automatically generated after running molcas_input.py ?

I followed this tutorial: https://sharc-md.org/wp-content/uploads/2023/04/SHARC_Tutorial.pdf ( page no. 8) Here I attach my files https://drive.google.com/drive/folders/16lTLNnEhyp-tgGKMHTs4JUiy35_3oF_4

So Please help me.

Thanks & regards. Lukhmanul Hakeem k.

maisebastian commented 11 months ago

You can ignore the error coming from cp. The script will run also without having these files prior to the first run, and once you have the first RASSCF converged, these files will be copied back and then are available. The cp command in the run script is just there from the beginning so that it is there for later runs.

lukhman9020 commented 11 months ago

You can ignore the error coming from cp. The script will run also without having these files prior to the first run, and once you have the first RASSCF converged, these files will be copied back and then are available. The cp command in the run script is just there from the beginning so that it is there for later runs.

Dear Sir, This is what I see in my output MOLCAS.log file. Traceback (most recent call last): File "/home/mhgroup1/kumar/OpenMolcas23.06//bin/pymolcas", line 586, in exec('import zlib,base64;exec(zlib.decompress(base64.b64decode(bytes(m[1],\'ascii\'))),module.dict);del zlib,base64') File "", line 1, in File "", line 19, in ModuleNotFoundError: No module named 'pyparsing'

Please help.

Thanks & regards, Lukhmanul Hakeem K.

maisebastian commented 11 months ago

This is not a problem related to SHARC. Please refer to the OpenMolcas manual to see how to properly setup a Python environment for pymolcas.

Best regards, Sebastian Mai

lukhman9020 commented 11 months ago

This is not a problem related to SHARC. Please refer to the OpenMolcas manual to see how to properly setup a Python environment for pymolcas.

Best regards, Sebastian Mai

Okay, Thank you Sir.

lukhman9020 commented 11 months ago

This is not a problem related to SHARC. Please refer to the OpenMolcas manual to see how to properly setup a Python environment for pymolcas.

Best regards, Sebastian Mai

Thank you so much sir. This error has been resolved.