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Calculating Excited Electronic States using MRCC
- samstohme
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9 years 5 months ago #158
by samstohme
Replied by samstohme on topic Calculating Excited Electronic States using MRCC
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?
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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9 years 5 months ago #159
by samstohme
Replied by samstohme on topic Calculating Excited Electronic States using MRCC
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?
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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9 years 5 months ago #160
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Calculating Excited Electronic States using MRCC
Could you also post the output file?
Best regards,
Mihaly Kallay
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9 years 5 months ago #161
by samstohme
Replied by samstohme on topic Calculating Excited Electronic States using MRCC
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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9 years 5 months ago #162
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Calculating Excited Electronic States using MRCC
Could you try it again? The files are missing.
Best regards,
Mihaly Kallay
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9 years 5 months ago #167
by samstohme
Replied by samstohme on topic Calculating Excited Electronic States using MRCC
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