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  • the way mrcc was invoked
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  • the output of build.mrcc
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Oscillator strength for LR-CCSD

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1 week 4 days ago #926 by Edums
Hi,
are oscillator-strength calculations available for CCSD? I noticed that an energy only calculation is done by default (calc=CCSD), but I am not sure if oscillator strengths are not calculated because they are not available, or because they require an extra keyword. Thanks!

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1 week 4 days ago #927 by kallay
You should set dens=6 and the nstate keyword should also be set.

Best regards,
Mihaly Kallay

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1 week 4 days ago #928 by Edums
Thanks for the info, and quick reply!

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