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Questions related from Saisudhakar ..
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...
02 February 2016 5,966 3 View
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?
11 November 2015 9,263 0 View
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
11 November 2015 6,512 3 View
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...
07 July 2015 7,476 18 View
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...
03 March 2015 1,590 16 View
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...
10 October 2014 5,152 11 View
How we can generate Graphyne and Graphdiyne structures? Is there any web for it ? (as like tubegen for CNT)
08 August 2014 7,992 2 View
Is it possible to calculate charge carrier mobilities in a molecule using reorganization energies?
08 August 2014 764 1 View
I want to check optical/electronic properties of some molecules at different pHs. Is there any keyword to set the pH manually in Gaussian 09?
04 April 2014 8,696 1 View
