From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Apr 16 2020 - 10:17:09 CDT
I forgot to mention that without the NewGTO line, when atom-I preset,
reported
/0/*TmpOut:
----- Orbital basis set information -----
Your calculation utilizes the basis: SV
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
*****************************************************************
** There are no main basis functions on atom number 241 (I ) **
*****************************************************************
[file orca_main/maininp2.cpp, line 2348]: The basis set was either
not assigned or not available for this element - Aborting the run
---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Thu, Apr 16, 2020 at 5:11 PM
Subject: namd-l: Error: Number of NGauss expected in AddNewGTOs
To: <GerardR_at_usca.edu>, NAMD <namd-l_at_ks.uiuc.edu>
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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