From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Apr 16 2020 - 10:09:36 CDT
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
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