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aspuru-guzik-group / xtb-gaussian

A wrapper to run xtb inside Gaussian.
MIT License
20 stars 7 forks source link

help for ONIOM #1

Open arescifina opened 3 years ago

arescifina commented 3 years ago

Dear aspuru-guzik-group, I used your xtb-gaussian script to calculate the transition states and it works perfectly. Thanks for the nice work. Now I would have liked to use it to perform two layers ONIOM calculations (DFT/xtb) but the program crashes. I attached a zipped file with all files and verbal output to the shell. Gau-378732.rwf has been omitted because too big. I would be really grateful if you could find a solution to the problem. Kind regards, Antonio Rescifina

Prof. Antonio Rescifina Università di Catania Dipartimento di Scienze del Farmaco e della Salute Viale Andrea Doria, 6 95125 – Catania Italia Tel.: +39 095 738 50 17 Fax: +39 06 233 208 980 E-mail: arescifina@unict.it

ONIOM_files.zip

jpspadeto commented 3 years ago

Hi @arescifina, you solve the problem?

@clavigne

arescifina commented 3 years ago

No

Da: João Paulo Menezes Spadeto @.> Inviato: sabato 16 ottobre 2021 02:44 A: aspuru-guzik-group/xtb-gaussian @.> Cc: arescifina @.>; Mention @.> Oggetto: Re: [aspuru-guzik-group/xtb-gaussian] help for ONIOM (#1)

Hi @arescifina https://github.com/arescifina , you solve the problem?

@clavigne https://github.com/clavigne

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