TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: martijn on February 17, 2022, 03:49:32 PM

Title: cdspectrum file content
Post by: martijn on February 17, 2022, 03:49:32 PM

Hi,

I have a question about the content of the cdspectrum file generated from a TD-DFT calculation.

I understand what the first two columns of the file are: the frequency of the excitation and the corresponding rotary strenght, in line with column heading on the third line of the file, but there are six more columns, without any heading and with values that I so quickly cannot find in the escf output. What are these columns and are they relevant if I want to plot a CD spectrum?

Thanks in advance,

Martijn

Title: Re: cdspectrum file content
Post by: Arnim on March 03, 2022, 11:52:06 AM

Hi Martijn,

these are the components of the oriented rotatory strength tensor. In the order (1,1),(2,2),(3,3),(1,2),(1,3),(2,3).
Probably the best thing you can do is just ignore it.

Cheers,
Arnim