Trsh Orca auxilliary basis demand

Open Lilachn91 opened this issue 2 years ago • 1 comments

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.

Jun 01 '23 08:06 Lilachn91

thanks @Lilachn91! Why should we terminate and not choose an appropriate basis set for the user?

Jun 01 '23 10:06 kfir4444