Calculating Excited Electronic States using MRCC

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6 years 3 months ago #158 by samstohme
Dear Dr. Mihály Kállay,

I have executed the program according to your recommendations. I have inserted the corresponding keywords in the MINP file in addition to the memory.
I have obtained a value for the state 3 but with the same with the ground electronic state. I tried also other keywords such as Maxiti, occ, core, wf, symmetry, and spin, but this led to a value which is null for the state 3.May you please advise me what is the problem that is still preventing us from calculating the excited electronic state for this diatomic molecule?

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6 years 3 months ago #159 by samstohme
Dear Dr. Mihály Kállay,

I have executed the program according to your recommendations. I have inserted the corresponding keywords in the MINP file in addition to the memory.
I have obtained a value for the state 3 but with the same with the ground electronic state. I tried also other keywords such as Maxiti, occ, core, wf, symmetry, and spin, but this led to a value which is null for the state 3.May you please advise me what is the problem that is still preventing us from calculating the excited electronic state for this diatomic molecule?

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6 years 3 months ago #160 by kallay
Could you also post the output file?

Best regards,
Mihaly Kallay

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6 years 3 months ago #161 by samstohme
Kindly find in the attachments the two output files. The first one is for the excited state and the second is for the ground state:

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6 years 3 months ago #162 by kallay
Could you try it again? The files are missing.

Best regards,
Mihaly Kallay

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6 years 3 months ago #167 by samstohme
Kindly find in the attachments the two output files. The first one is for the excited state and the second is for the ground state:

File Attachment:

File Name: 1.txt
File Size:229 KB


File Attachment:

File Name: 3.txt
File Size:229 KB
Attachments:

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