Oscillator strenth

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6 years 5 months 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

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6 years 5 months ago #48 by 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.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: Gess

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