From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Apr 16 2020 - 11:55:50 CDT
i.e., it seems to be a TCL, not ORCA, problem
---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Thu, Apr 16, 2020 at 6:52 PM
Subject: Re: namd-l: Error: Number of NGauss expected in AddNewGTOs
To: Mariano Spivak <marspivak_at_gmail.com>
Cc: NAMD <namd-l_at_ks.uiuc.edu>, <GerardR_at_usca.edu>
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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