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I'm trying to do a SCAN calculation in the ORCA program version 5.0.3 in which, at a certain moment of the carbon-carbon bond breakage, the following error message appears:

WARNING! Potentially linear dependencies in the auxiliary basis
===>>    At the moment, SHARK is not equipped to deal with this
[file orca_tools/Tool-GTO-Integrals/SHARK/shark.cpp, line 334, Process 0]:  ... sorry, have to bail out

The input header is this:

! wb97x-d3 def2-SVP def2/J def2-SVP/C opt RIJCOSX AutoAux MINIPRINT 
%geom Scan B 0 1 = 1.52, 4.00, 50 end end
* xyz 0 2

Would this error come out if I remove the auxiliary bases? or just use a better base like def2-TZVP? or both?

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1 Answer 1

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  1. Use of RIJCOSX in ORCA requires the use of an auxiliary basis set. So you cannot remove that. However, from your input file, I see that you have an auxiliary basis set defined (def2-SVP/C) and is also requesting for automatic generation of the auxiliary basis set (AutoAux). You can try removing either the defined auxiliary basis set, or the AutoAux keyword, and see if it helps.

  2. A quick google search with the same error brings up this page, where someone had previously run into issues using def2-SVP/C auxiliary basis set. The suggestion then was to use a larger auxiliary basis set like def2-TVP/C or larger.

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