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I'm using Avogadro to generate an input for ORCA, however, when I'm trying to run that input in ORCA it says:

"INPUT ERROR UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE DEF2-SVP/J"

(I don't even know what I'm doing help D;)

Input file:

# avogadro generated ORCA input file 
# Basic Mode
# 
! BP RI SP def2-SVP def2-SVP/J 

* xyz 0 1
   H        0.77899       -0.00348       -0.13267
   O       -0.14793        0.02998       -0.34219
   H       -0.63110       -0.02651        0.47487
*
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    $\begingroup$ Hi Hector. Welcome to our site! Did you check in the ORCA's manual? $\endgroup$
    – Camps ♦
    Commented Nov 11, 2022 at 12:49
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    $\begingroup$ Speculating since I don't have Orca to try this, but it may just be that the auxiliary basis needs to be written def2/J rather than def2-SVP/J. That's how the examples are written in the Orca Input Library. Maybe the Avogadro template for Orca is out of date $\endgroup$
    – Tyberius ♦
    Commented Nov 11, 2022 at 17:06
  • $\begingroup$ @Hektor dks I have made an answer. Please check if it answers your question. If it does please click on the tick mark next to it. You also get +2 if you do it. $\endgroup$
    – Vandan Revanur
    Commented Mar 13, 2023 at 16:22

1 Answer 1

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You need to change def2-SVP def2-SVP/J to def2-SVP def2/J as per the ORCA manual, see the heading block input.

I verified that this works on ORCA version : ORCA 5.0.4, Windows, 64bit

The input file will look like this:

# avogadro generated ORCA input file 
# Basic Mode
# 
! BP RI SP def2-SVP def2/J

* xyz 0 1
   H        0.77899       -0.00348       -0.13267
   O       -0.14793        0.02998       -0.34219
   H       -0.63110       -0.02651        0.47487
*
Improve this answer
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