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I wanted to run ORCA 5.0.2 with the following input:

 # Monomer A neutral
 ! RKS B3LYP aug-cc-pVTZ Grid4 bohr
 %output
   Print[ P_Mulliken ] 1
   Print[ P_AtCharges_M ] 1
 end
* xyz   0 1
  O       0.0000000000000000      0.0000000000000000      0.1255133173000000
  H      -1.4536519622999999      0.0000000000000000     -0.9961739827000000
  H       1.4536519622999999      0.0000000000000000     -0.9961739827000000
 *

However, I obtained the error message UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE GRID4 BOHR.

My input is a valid input for ORCA 3.0.1. What has changed since then?

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1 Answer 1

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Grid4 has been removed in Orca 5, you must use defgridX instead, where X=1,2,3.

In general the defaults should be much better and Grid4 is probably at least met by the default grid in Orca 5.

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