[Gausssum-help] "Electron density difference map" and the Percentage contribution of Donor acceptor and linker before and after photoexcitation

[Narendranath G. <gho...@gm...>]

Dear O'Boyle

I have used gausssum 3 in two of my publications which are under review
(PCCP and JPC C ).In one of these I decided to show the *"electron density
difference map" and the Percentage contribution of Donor acceptor and
linker before and after photoexcitation.*
For these I have done following steps :

1. First I have plotted the UV-Vis

2.Copy a checkpoint file (*Checkpoint file of TDDFT calculations  ??*) into
the gausssum3 directory.

3.And select  "Electronic transitions" and choose the "Create EDDM script "
option.

4. Then the spectrum and  eddm.bat files are created.

5. Then by setting the Path of Gaussian binaries and command in terminal
run "eddm.bat 1",  (for my first  transition). and find EDDM.

Please let me know whether these steps (step 2) are correct or not.

Please let me know how can I calculate the Percentage contribution of Donor
acceptor and linker before and after photoexcitation like in the attached
highlighted paper.


With regards

*Dr. Narendra Nath Ghosh*

*Research Associate*

*University of Gour  Banga*

*Malda-732102*

*India*

*Phone No : 0912666760*