terminate called after throwing an instance of 'std::invalid_argument' what(): stod #23
Comments
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Interesting, can you send me the Gaussian input files? |
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%nprocshared=10 yellow dimer for transfer integral 0 1 |
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@khatiaxomiya So I have tried to reproduce the error with an Ethene molecule but am unable to with the arguments you provided. You might need to send me the full input files. It also may be the case that the Gaussian files did not terminate correctly i.e. convergence was not reached this seems to be a common problem. |
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@khatiaxomiya did you get this resolved? |
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I am using calc_J VERSION 1.5 for charge transfer calculation in a symmetric dimer. But the run is terminated with the following error messege. Please help in resolving this issue. |
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I got the same error. PLEASE help me to resolve this error |
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files.zip
<https://drive.google.com/file/d/1zQRpwDSr-v8mCr1PcQFwt9ZWJtm0reef/view?usp=drive_web>
Thank you for your prompt response. I have followed the same method as
outlined in the tutorials and successfully obtained the correct output
using your Gaussian files. but an error occurred while I was running for my
molecules. here I have attached files, including monomer and dimer
configurations.
…On Tue, Jan 30, 2024 at 5:03 PM Joshua S Brown ***@***.***> wrote:
Hello Jalak,
Can you send:
1. All the files that you are using when running calc_J
2. And the exact way you are calling calc_J on the command line
Please send them to ***@***.******@***.***>, this is my work email.
best,
Joshua
From: Jalalavk ***@***.***>
Sent: Tuesday, January 30, 2024 2:23 AM
To: JoshuaSBrown/QC_Tools ***@***.***>
Cc: Brown, Joshua ***@***.***>; Comment ***@***.***>
Subject: [EXTERNAL] Re: [JoshuaSBrown/QC_Tools] terminate called after
throwing an instance of 'std::invalid_argument' what(): stod (#23)
I got the same error. PLEASE help me to resolve this error
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We need to run the gaussian calculations in a linux machine. When the
calculations are done in a Windows machine this error shows.
That is the solution I understood by trial and error method.
…On Tue, Jan 30, 2024 at 12:52 PM Jalalavk ***@***.***> wrote:
I got the same error. PLEASE help me to resolve this error
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Ok. Thank you.
…On Wed, 31 Jan, 2024, 10:45 am mridula382, ***@***.***> wrote:
We need to run the gaussian calculations in a linux machine. When the
calculations are done in a Windows machine this error shows.
That is the solution I understood by trial and error method.
On Tue, Jan 30, 2024 at 12:52 PM Jalalavk ***@***.***> wrote:
> I got the same error. PLEASE help me to resolve this error
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kalyan@kalyan-Inspiron-3558:~/Computational/QC_Tools-master$ calc_J -p_1 GAUSSIANFILES/yellow_dimer_1stMonomer_TI.pun -p_2 GAUSSIANFILES/yellow_dimer_2ndMonomer_TI.pun -p_P GAUSSIANFILES/yellow_3rddimer_B3LYP.pun
Running calc_J VERSION 1.5
log file for first monomer is: GAUSSIANFILES/yellow_dimer_1stMonomer_TI.log
log file for second monomer is: GAUSSIANFILES/yellow_dimer_2ndMonomer_TI.log
log file for dimer is: GAUSSIANFILES/yellow_3rddimer_B3LYP.log
pun file for the first monomer is: GAUSSIANFILES/yellow_dimer_1stMonomer_TI.pun
pun file for the second monomer is: GAUSSIANFILES/yellow_dimer_2ndMonomer_TI.pun
pun file for the dimer is: GAUSSIANFILES/yellow_3rddimer_B3LYP.pun
terminate called after throwing an instance of 'std::invalid_argument'
what(): stod
I got the following error message while running the code? What might be the possible reason?
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