From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Apr 16 2020 - 10:42:25 CDT
Hi Mariano
That clarifies the matter. However, going to def2-TZVP basis set for all
atoms would be too costly, probably unnecessary, and surely prevented on
the single node I am using.
Could you please set the code in order for having an appropriately high
basis set for the iodine-atom only?
Thanks
francesco
On Thu, Apr 16, 2020 at 5:33 PM Mariano Spivak <marspivak_at_gmail.com> wrote:
> Francesco,
>
> The first qmConfigLine is not quite right. You have the SV keyword which
> supersedes the def2-TZVP basis set, giving you error since the SV refers to
> the minimal basis set which is not available for Iodine. If you remove that
> it should work. You don't need the NewGTO part.
>
> Thanks
>
> On Thu, Apr 16, 2020 at 10:22 AM Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>> 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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