08 August 2014 1 792 Report

Is it possible to calculate charge carrier mobilities in a molecule using reorganization energies?

More Saisudhakar ..'s questions See All
Which one needs to be considered in the calculation of IP/EA? Either Adiabatic Approximation or Vertical Approximation?

Hi,  I want to calculate Ionization potential (IP) and Electron affinity (EA) for a conjugated molecule using some computational package. Among the two approximations (Vertical/Adiabatic), which...

01 February 2016 6,039 3 View

Is it possible to calculate Two Photon Absorption using Gaussian 09?

Hi, I want to do Two Photon Absorption calculations for some Donor-Acceptor materials to study the NLO properties. Is it possible to do it with Gaussian 09 ? Thank you Saisudhakar

10 November 2015 6,552 3 View

Is it possible to build a crystal structure of a particular molecule using Gaussian 09?

Hi, I have no experimental data but I want to build a crystal structure of a particular molecule and do some calculations. Is it possible with Gaussian 09?

10 November 2015 9,290 0 View

How do I calculate refractive index using Gaussian 09?

Hi, I want to do excited state calculation of anthracene in its solid state environment. For that we required static dielectric constant (eps=number) and dynamic dielectric constant...

06 July 2015 7,519 18 View

Is there any way to obtain approximate or accurate molar extinction coefficients?

Hi,  I have calculated absorption spectrum for a dye with two functionals, CAM-B3LYP and B3LYP. The excitation energies of this dye  calculated with CAM-B3LYP functional are in good agreement...

02 March 2015 1,624 16 View

What is the range of pi-pi* and Intramolecular charge transfer bands in absorption of a dye?

I wanted to know the range of pi-pi* and intramolecular charge transfer bands in the absorption spectrum of an organic dye (donor-spacer-acceptor).

02 March 2015 4,981 5 View

What should I do when i get oscillator strength values more than 1?

I have performed absorption calculations for some molecules using TD-DFT in Gaussian 09 program. As I know oscillator strength values should be in the range of  0-1, but when I performed...

29 October 2014 9,970 11 View

What should I do when i get oscillator strength values more than 1?

I have performed absorption calculations for some molecules using TD-DFT in Gaussian 09 program. As I know oscillator strength values should be in the range of  0-1, but when I performed...

09 October 2014 5,175 11 View

How does one generate Graphyne and Graphdiyne structures?

How we can generate Graphyne and Graphdiyne structures? Is there any web for it ? (as like tubegen for CNT)

07 August 2014 8,016 2 View

How does one generate Graphyne and Graphdiyne structures?

How we can generate Graphyne and Graphdiyne structures? Is there any web for it ? (as like tubegen for CNT)

03 August 2014 2,832 1 View

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