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Oscillator strenth
- Gess
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10 years 1 month ago #47
by Gess
Oscillator strenth was created by Gess
Dear MRCC Developers,
I am little bit confused.
From "MRCC has been used for the CCSDT calculations and to evaluate the LR style oscillator strength for CCSDT." (DOI: 10.1021/ct500495n) I got an impression that MRCC can calculate oscillator strength. Nevetherless i found nothing in manual.
If its possible - can you please also post an example?
Best regards,
Dmitriy
I am little bit confused.
From "MRCC has been used for the CCSDT calculations and to evaluate the LR style oscillator strength for CCSDT." (DOI: 10.1021/ct500495n) I got an impression that MRCC can calculate oscillator strength. Nevetherless i found nothing in manual.
If its possible - can you please also post an example?
Best regards,
Dmitriy
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- kallay
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- Mihaly Kallay
10 years 1 month ago #48
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Oscillator strenth
Dear Dmitriy,
To calculate LR-CC oscillator strengths you should set dens=6 in the input file. For example see test job MINP_Ethylene_B3u_cc-pVDZ_LR-CCSD_TM in the MTEST directory.
To calculate LR-CC oscillator strengths you should set dens=6 in the input file. For example see test job MINP_Ethylene_B3u_cc-pVDZ_LR-CCSD_TM in the MTEST directory.
Best regards,
Mihaly Kallay
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