Re: Error: Number of NGauss expected in AddNewGTOs

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Apr 28 2020 - 12:06:01 CDT

Hi Mariano
the QM-MM (NAMD-ORCA) is running well with commands passed from NAMD to ORCA

qmConfigLine "! B3LYP D3BJ SVP 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
>

However, to my great surprise, the C-I bond length has increased from the
initial 2A (NAMD MD) to 2.5A, and now to 3A with QMMM. Do you have any idea
why ORCA is computing the C-I so much wrongly? That part of the structure
is an iodopyrrole, i.e., the I-atom is at at an sp2 C in a five-membered
ring.

Thanks for advice
francesco

On Thu, Apr 16, 2020 at 7:01 PM Mariano Spivak <marspivak_at_gmail.com> wrote:

> Yes, my bad.
> For that you need to write it as:
> qmConfigLine "%%basis NewGTO I \"old-ZORA-TZVP\" end end"
>
>
> On Thu, Apr 16, 2020 at 11:52 AM Francesco Pietra <chiendarret_at_gmail.com>
> wrote:
>
>>
>> Hi Mariano
>> With code
>>
>> qmConfigLine "! B3LYP D3BJ SVP 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
>>>
>>
>> namd log complains
>>
>> TCL: extra characters after close-quote
>>
>> FATAL ERROR: extra characters after close-quote
>> while executing
>> "qmConfigLine "%%basis NewGTO I "old-ZORA-TZVP" end end"
>> qmConfigLine "%%maxcore 2500"
>> qmConfigLine "%%pal nproc 34 end"
>> qmConfigLine "%%o..."
>> (file "namd-01.conf" line 173)
>> [Partition 0][Node 0] End of program
>>
>>
>> This is the same type of error that I encountered initially. The basis
>> set needs to enclosed within " " but the whole line is incorrect.
>>
>> Best
>> francesco
>>
>> On Thu, Apr 16, 2020 at 6:24 PM Mariano Spivak <marspivak_at_gmail.com>
>> wrote:
>>
>>> Francesco,
>>>
>>> In that case, you can keep the line
>>> qmConfigLine "%%basis NewGTO I "old-ZORA-TZVP" end end"
>>> but define the basis set for the non-iodine atoms in the first line, for
>>> example:
>>> qmConfigLine "! B3LYP D3BJ SVP RIJCOSX enGrad Opt SlowConv"
>>>
>>> Best
>>>
>>>
>>> On Thu, Apr 16, 2020 at 10:42 AM Francesco Pietra <chiendarret_at_gmail.com>
>>> wrote:
>>>
>>>> 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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