Comments (6)
alongd
commented on May 29, 2024
Also strange it has ** before and after the second block
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alongd
commented on May 29, 2024
Can you upload your input file?
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jeehyunatrmg
commented on May 29, 2024
allow_nonisomorphic_2d: true
opt_level: B3LYP/6-311G**
freq_level: B3LYP/6-311G**
freq_scale_factor: 0.967
sp_level: ccsd(t)/6-311G**
scan_level: B3LYP/6-311G**
job_types: {rotors: true, conformers: false, fine: true, freq: true, onedmin: false,
opt: true, orbitals: false, sp: true}
project: I_atom_interference-103019
species:
- label: N2-2
multiplicity: 2
smiles: '[CH]=CC1=CC=C2C=CC=CC2=C1'
- label: ETN-2
multiplicity: 1
smiles: 'C#CC1=CC=C2C=CC=CC2=C1'
- label: I
multiplicity: 2
smiles: '[I]'
- label: C12H9I
multiplicity: 1
smiles: 'IC=CC1=CC2=C(C=CC=C2)C=C1'
- label: HI
multiplicity: 1
smiles: 'I'from arc.
alongd
commented on May 29, 2024
I identified two problems here.
The minor problem is that molpro does not accept the 6-311G** notation (it should recognize the equivalent 6-311G(d,p) notation, though)
The more important problem is that the Gaussian output files complain that this basis set does not support Iodine, although from reading online I think they should.
Anyway, I would recommend selecting a better model chemistry for this system (search for basis sets for your chemistry here). This is outside the scope of ARC, but I would recommend not using B3LYP for freq/opt, and using a better basis set in molpro.
The original problem you reported is indeed a bug with one of ARC's troubleshooting methods. I'll make a fix for it.
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jeehyunatrmg
commented on May 29, 2024
Dear Alon,
That is awesome!
I also found out that 6-311G** is too heavy for calculation including I atom. Duminda recommended me basis set freezing cores and make the calculation cheaper. (FYI, def2-TZVP)
Always many thanks for your kindness and helps!
Sincerely,
Jeehyun Yang
Jeehyun Yang
Ph.D. Candidate
Department of Earth, Atmospheric and Planetary Sciences
Massachusetts Institute of Technology
E18-509
77 Massachusetts Avenue
Cambridge, MA 02139
[email protected]<mailto:[email protected]><mailto:[email protected]>
…________________________________
From: Alon Grinberg Dana <[email protected]>
Sent: Tuesday, November 5, 2019 11:10
To: ReactionMechanismGenerator/ARC <[email protected]>
Cc: Jeehyun Yang <[email protected]>; Author <[email protected]>
Subject: Re: [ReactionMechanismGenerator/ARC] Arc is creating two sets of calculation in input file (#241)
I identify two problems here.
The minor problem is that molpro does not accept the 6-311G** notation (it should recognize the equivalent 6-311G(d,p) notation, though)
The more important problem is that the Gaussian output files complain that this basis set does not support Iodine, although from reading online I think they should.
Anyway, I would recommend selecting a better model chemistry for this system (search for basis sets for your chemistry here<https://www.basissetexchange.org/>). This is outside the scope of ARC, but I would recommend not using B3LYP for freq/opt, and using a better basis set in molpro.
The original problem you reported is indeed a bug with one of ARC's troubleshooting methods. I'll make a fix for it.
—
You are receiving this because you authored the thread.
Reply to this email directly, view it on GitHub<#241?email_source=notifications&email_token=ALTZFDCMGDQKEF3ZWX36N7LQSGLF3A5CNFSM4JIXXJI2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEDDHSJY#issuecomment-549878055>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ALTZFDBHAJ6646UKWCNJBT3QSGLF3ANCNFSM4JIXXJIQ>.
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alongd
commented on May 29, 2024
@jeehyunatrmg, my pleasure. If you plan on getting rates/thermo, though, you should use a model chemistry supported by Arkane, which might complicate things for this system until we expand the supported model chemistries.
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Related Issues (20)
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