Error: Number of NGauss expected in AddNewGTOs

From: Francesco Pietra (
Date: Thu Apr 16 2020 - 10:09:36 CDT

Hi Gerard
With QMMM, I am trying to enhance the basis set for only the iodine atom
substituent at carbon of a small organic ligand.

Code (OK without NewGTO for not very heavy atoms)
qmConfigLine "! B3LYP D3BJ def2-TZVP SV RIJCOSX enGrad Opt SlowConv"
qmConfigLine "%%basis NewGTO I "old-ZORA-TZVP" end end"
qmConfigLine "%%maxcore 2500"
qmConfigLine "%%pal nproc 34 end"
qmConfigLine "%%output Printlevel Mini Print\[ P_Mulliken \] 1
Print\[P_AtCharges_M\] 1 end"
qmConfigLine "%%scf SOSCFStart 0.00033 end" # Default value of orbital
gradient is 0.0033

ERROR: Number of NGauss expected in AddNewGTOs

I have seen a post of last year about such error message but, as reported,
it remained unsolved.
Here probably the grid should also be enhanced.

All the best
francesco pietra

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