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ORCA parsing error #1317

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Benlibe opened this issue Dec 8, 2023 · 1 comment
Open

ORCA parsing error #1317

Benlibe opened this issue Dec 8, 2023 · 1 comment
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@Benlibe
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Benlibe commented Dec 8, 2023

[ORCA 51-62\56_ground.out.gz ERROR] Encountered error when parsing.
[ORCA 51-62\56_ground.out.gz ERROR] Last line read: 34 H : 0.000091913 -0.001034066 0.000111Starting D4

I was trying to use cclib to read energies of my gz files, but there are some errors in a few files, and I have no idea.
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Also have errors here, but I still get data. I am not sure if it is fine.
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@shivupa shivupa changed the title Encountered error when parsing. Last line read: 34 H : 0.000091913 -0.001034066 0.000111Starting D4 ORCA parsing error Dec 8, 2023
@shivupa
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shivupa commented Dec 8, 2023

Hi Are you able to provide the 30_ground.out.gz that causes the issue?

The second error is just warning that one of the excitation energies is negative which shouldn't be the case for a ground state, but it seems like this is an excited state so the excited state -> ground state can be negative. It should be safe to ignore, but I am saying that based on the filenames. Trust your chemical intuition/knowledge of the problem to decide if that is good advice in this case.

@berquist berquist modified the milestones: v1.8.1, v2.0 Dec 15, 2023
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