ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Trsh Orca auxilliary basis demand

Open
#665 4 comments 0 reactions 1 assignee View on GitHub

@Lilachn91 is already working on this.

Since Jun 6, 2023.

Type: Bug
Dominant language
Python
Stars
51
Forks
25
Avg merge
4d 5h
Merged PRs (30d)
15

Description

Describe the bug
ARC tried to trsh the following error in Orca "For DLPNO calculations we need at least one auxiliary basis set" using method 'change_node'.

How to reproduce
Orca input and output file attached, need to add to auxiliary basis '/c' at the end.
input.txt
output.txt

Expected behavior
ARC should alert the user of a problematic basis set, and then gracefully terminate.

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