Re: units in molcas output

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Posted by Steven Vancoillie on March 26, 2015 at 08:48:00:

In Reply to: units in molcas output posted by Athiya M Hanna on February 13, 2015 at 11:18:11:

: I do research on the excited state. I used the RASSI program to calculate the transition dipole moment between 2 states. In which unit are the transition dipole moments expressed in the output?

The general rule is that when there is no specific unit mentioned, we use atomic units (a.u.).

Look for oscillator strengths here:

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if B is 1s22s22p1, what is Li?



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