Ceilidh ... Re: TDDFT and MO transitions

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Re: TDDFT and MO transitions

Pasquale Morvillo
pasquale.morvillo@portici.enea.it

Hi,
to get the percent contribution of each MO in a given TDDFT transition, you need to sum up
the squares of each excitation to any given MO; keep in mind that the deexcitations should be substracted!
(in your output from MO 84 to 96 is an excitation and from 96 to 84 a deexcitation).

Regards

On Mon Jul 27 '09 7:10pm, Solntsev Pasha wrote
----------------------------------------------
>Hi, all.

>There is part of my output file (tddft run)

> EXCITED STATE 6 ENERGY= -1105.0809066870 S = 0.0 SPACE SYM = A
> ----------------------------------------------
> EXCITATIONS & DEEXCITATIONS SAP COEFFICENT
> FROM MO TO MO
> ----------------------------------------------
> 84 96 0.05064289
> 96 84 0.01663659
> 86 94 0.15724916
> 94 86 0.00497080
> 88 94 0.19648698
> 94 88 0.00145317
> 89 95 -0.05437023
> 95 89 -0.01071697
> 90 94 0.63070279
> 94 90 -0.02485868
> 91 95 -0.36029859
> 95 91 0.00918991
> 92 94 -0.30885871
> 94 92 0.06553425
> 93 95 0.54418327
> 95 93 -0.05888728
> ----------------------------------------------
>I don't understand nature of the SAP coefficients property
>but i need to know nature of my six'th transition(from MO to MO). I understand Section "From MO -> to MO" but i don't understand how can i combine transition from S0->S6 (six'th state) and set of MO transitions?

>Or each of the transition (from MO to MO) makes contribution into
>S0->S6 transition. But how can i get contribution of these MO
>transitions into on (S0->S6).

>Many thanks.
>

Mon Jul 27 '09 10:11pm

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