QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on October 1, 2016, 13:27

Title: Intensity calculation
Post by: GJK on October 1, 2016, 13:27

Hi

ATK provides vibrational analysis and gives the wave number.How to calculate the intensity of absorption in order to have a plot between intensity and wave number obtained through vibrational modes.

Thanks in advance

Title: Re: Intensity calculation
Post by: Jess Wellendorff on October 10, 2016, 23:02

What sort of theoretical framework would such analysis be based on? The Franck-Condon principle?

Title: Re: Intensity calculation
Post by: GJK on October 11, 2016, 10:55

KIndly provide the scripts if possible to calculate the intensity of absorption or emission

Title: Re: Intensity calculation
Post by: Petr Khomyakov on October 11, 2016, 12:13

Do you want to calculate the Raman intensity (spectrum)?

Title: Re: Intensity calculation
Post by: Jess Wellendorff on October 13, 2016, 11:40

We are working on a method to compute the Raman spectrum, but it is not possible to say when it is ready to be shipped.