CCL: Calculating percentage contribution of an excitation from TDDFT output

[Mohammad Halim <mhalim4[a]uwo.ca>]

  Dear Soumen,

Follow the procedure already discussed in CCL:

If you want the percentage
  contribution from the pertinent singlet configuration, you must square
  the printed coefficient and multiply it by 2 x 100. For instance, the
  contribution from the 129 -> 138 excitation in the first of your
  examples amounts to
 0.45069^2 x 2 x 100 = 40.62%.
  In your second example, you get for the 130 -> 132 excitation
  0.67417^2 x 2 x 100 = 90.90%.

take care, 
.........................................................................................
Mohammad A. Halim
PhD Candidate
Department of Chemistry
The University of
 Western Ontario
London, ON, Canada, N6A 5B7
Ph: (519) 661-2111 ext. 86667
Home page: http://ahalim.host56.com/
.............................................................................................

On 04/02/13, "Soumen Ghosh
 soumenrkmrc08,gmail.com"  <owner-chemistry -A_T- ccl.net>
 wrote:

Sent to CCL by: "Soumen  Ghosh" [soumenrkmrc08{=}gmail.com]
Dear All,
        I am doing TDDFT calculation on a dinuclear metal complex with each
metal having unpaired electrons.In TDDFT output in G09 software the
coefficients for each excitation is printed. So, I think the square of that
coefficient multiplied by 100 should give the percentage contribution of that
excitation. However, sometimes this coefficient is coming out as more than 1.
What does it signify and how can I handle such situations?

Regards
Soumen Ghosh

Soumen Ghosh
soumenrkmrc08*o*gmail.com
IITB,India



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