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Compute excited to excited-state transition moment

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5 years 11 months ago #32 by lyzhao
Dear all,
I know from the manual (p.15) that MRCC can compute excited to excited-state transition moments with CI methods.
In p.15 "3. With CI methods excited to excited-state transition moments can also be evaluated."

Which interface shall I use? CFOUR or COLUMBUS? or only runing MRCC in standalone mode is enough.

Best regards.
Youzhao Lan

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5 years 11 months ago #33 by kallay
Dear Youzhao,
You can use either interfaces, but it also works with mrcc in standalone mode. If you use HF orbitals, the best solution is to run mrcc.

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

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5 years 11 months ago #34 by lyzhao
Dear Dr. Kallay,
Thanks for your help. I tried the following calculation:
basis=3-21G
calc=CIS
nstate=3
dens=6
mem=500MB

geom
H
O 1 R1
H 2 R1 1 A

R1=1.00000000000
A=104.0000000000

I cannot obtain the transition dipole moment between excited states and the dipole moment of excited state. Which keyword shall I use? I looked for the whole manual and cannot get the relevant infos.
Any help will be appreciated.
Best regards.
Youzhao Lan

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5 years 11 months ago #35 by kallay
Dear Youzhao,
The program always calculates the CI transition moment between the lowest-energy state which is found and the higher states. Thus, to get an excited to excited-state transition moment the CI equations must converge to the desired excited states, and the lowest energy solution must also be an excited state. To that end you should supply good initial guess for the CI vectors, see the description of keyword ciguess in the manual. Another option is to restart the calculation from converged CI vectors, see the description of keyword rest (rest=3 or 4).

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

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