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dylan-jayatilaka / tonto

for Quantum Crystallography
dylan-jayatilaka.net/tonto
GNU General Public License v2.0
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Crystal explorer & Tonto #39

Closed Echo199802 closed 4 months ago

Echo199802 commented 4 months ago

I am a new beginner using crystalexplorer. When I was calculating the interation energy to form energy framework, the tonto went wrong as the following picture says. Could you please help me to find why this happened. It would be greatly appreciated. Looking forward for your reply!

Error in TEXTFILE:read_line_bad_eof ... did you forget to set ignore_end_of_file?

File name = C:/Program Files/CrystalExplorer/basis_sets/6-31G(d,p)

Line number = 1610

File buffer = }

Cursor -------^

peterspackman commented 4 months ago

This error is due to the basis set being undefined for one of your elements: 6-31G(d,p) only is defined for elements up to Kr. See https://www.basissetexchange.org/

You probably need to use something like the DGDZVP basis set. Or just use the CE-HF model.

This is very likely not an error in tonto, so I'm going to close this issue. Feel free to reach out to crystalexplorer support for further questions.

Echo199802 commented 4 months ago

Dear Prof.Spackman: Thanks a lot for response! My molecule is organometallic, specifically, organoruthenium complexes. I just realize that when we do DFT calculation of our molecules, we use B3LYP/def2-TZVP basis set. Thank you again for your reply!

发件人：Peter Spackman @.> 发送日期：2024-07-18 14:06:13 收件人：dylan-jayatilaka/tonto @.> 抄送人：Echo199802 @.>,Author @.> 主题：Re: [dylan-jayatilaka/tonto] Crystal explorer & Tonto (Issue #39)

This error is due to the basis set being undefined for one of your elements: 6-31G(d,p) only is defined for elements up to Kr. See https://www.basissetexchange.org/ You probably need to use something like the DGDZVP basis set. Or just use the CE-HF model. This is very likely not an error in tonto, so I'm going to close this issue. Feel free to reach out to crystalexplorer support for further questions. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

Echo199802 commented 4 months ago

Hi I am writing to seek help in how to exchange basis set in Crystal explorer since I cannot find tutorial information for Tonto on the internet.
I have done energy calculation using "generating new wavefunction". How can I exchange basis set in the input file? Looking forward to your reply.