VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Feb 20 2024 - 05:43:11 CST

Hi Pawel it seems that ORCA generation therefore requires the .out file
regardless of the .chk similarity
i.e. the previous error was maxcore related, Best, Joel 🚀

On Tue, Feb 20, 2024 at 9:04 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> ...and when using the ORCA generated .gbw file instead of the output.out
> file the Action Halted on Error is produced (see-screenshot):
>
> On Tue, Feb 20, 2024 at 9:01 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello Pawel thank you for your kind update:).
>>
>> The ffTK Tutorial indicates that the .chk file for Guassian must be used
>> for this input which is a binary file analogous to the ORCA generated
>> binary .gbw file
>> (according to Git-Hub), whereas the Gaussian .log file is analogous to
>> the ORCA output.out file which are both non-binary and analogous. And
>> successful
>> completion of the ffTK Tutorial was generated via inputting the Gaussian
>> generated .chk file Please see a paste below in bold of this excerpt from
>> the tutorial:
>>
>> *5.1 Characterizing Distortions in Molecular Geometry *
>>
>> *The target data for fitting bonds and angles involves computing the
>> Hessian at MP2/6-31G* level of theory, in compliance with CGenFF. This
>> calculation requires data computed as part of the geometry optimization
>> performed in section 3. During the course of this previous calculation,
>> Gaussian output a special file called a checkpoint file (CHK), which is
>> required as input for the current Hessian calculation. The setup for
>> computing the Hessian is relatively straightforward from the Calc. Bonded
>> tab. *
>>
>> *1 Select the Calc. Bonded tab of the ffTK GUI. *
>>
>> *2 Use the provided file dialogs to specify the following inputs: *
>>
>> *PSF: 3-chargeOpt/ETOH.1.psf *
>> *PDB: 2-geomOpt/ETOH.1.pdb *
>> *CHK: 2-geomOpt/ETOH.geomOpt.chk *
>> *Output GAU: 4-baOpt/ETOH.hess.gau*
>>
>> Also I had tried inputting the ORCA generated output.out file in lieu of
>> the ORCA generated .gbw file regardless, and did generate the.inp file to
>> be input into ORCA, however, am generating the below error in bold upon
>> this ORCA subsequent execution:
>>
>>
>>
>>
>>
>> *(base) Joels-MacBook-Air:4-baOpt joelsubach$ orca 14C.hess.inp >
>> output.out[file orca_mp2/mp2ao.cpp, line 1158]: ... Aborting the
>> run[file orca_main/maingopt.cpp, line 1229]: ORCA finished with an error in
>> the energy calculation*
>>
>>
>>
>> Hopefully this error is aside from being an incorrect output.out file
>> being input (maybe you are correct and using ORCA requires this file, the
>> authors did not respond
>> back to this inquiry). Accordingly, are you savvy if this is an error
>> that can be amended i.e. that the output.out file in this case is the
>> correct input?
>>
>> Thanks if you know:),
>> Joel 🚀
>>
>>
>>
>> On Tue, Feb 20, 2024 at 8:32 AM Paweł Kędzierski <
>> pawel.kedzierski_at_pwr.edu.pl> wrote:
>>
>>> Dear Joel,
>>>
>>> W dniu 19.02.2024 o 21:08, Joel Subach pisze:
>>> > Anyone Completed ffTK Calc Bonded Tab using the ORCA generated .gbw
>>> > file instead of the Gaussian generated .chk
>>> I wonder why are you using the .gbw file. I do not think it contains the
>>> geometry, "gbw" stands for "gaussian basis wavefunction", it's the file
>>> with optimized molecular orbitals, useful in cases when the wavefunction
>>> itself is of interest.
>>>
>>> > Opt.Geom CHK/OUT file: 2-geomOpt/ETOH.geomOpt.gbw
>>> As the entry is named, I think it is intended to be used with .chk from
>>> Gaussian or the output file .out from ORCA.
>>>
>>> With regards,
>>> Paweł
>>>
>>>