Yavar T. Azar

10 Questions 22 Answers 0 Followers

Questions related from Yavar T. Azar

What is the affordable lowest wavelength in UV spectroscopy and where we can use it?

I am wondering if there is any spectrometer to measure spectra in 100-200 nm range, and how one can get access to this facilities? Thanks in advance

15 January 2017 7,277 2 View

What is the difference between default SCF convergence in GAMESS-US and G09?

It is big challenge and time-consuming procedure to converge the SCF calculations for the large systems. For a similar case, It seems that the g09 (with defaults) reaches the convergence in...

20 September 2015 462 8 View

How can I generate a Slater-Koster file for new compounds (elements) in DFTB+ method?

Dear all, I am new dftb+ user, and to the best of my knowledge there are limited number of Slater-Koster files, in dftb.org database, I was wondering if there are any simple method to generate...

27 February 2015 9,334 4 View

Is there any direct way to extract the "electronic density of excited state" from GAMESS (US) output?

I did a excited state calculation with GAMESS by adding tdprt=.true. which writes some properties of the excited state in output (for example, the dipole moment.) Now, I'd like to know about...

05 April 2014 2,090 1 View

How to obtain oscillator strength from TDDFT calculations?

I am looking for direct numerical algorithm of oscillator strength calculation in Casida TDDFT formalism. Can anyone help me to find the straightforward proof of oscillator strength formula as...

28 December 2013 9,884 1 View

How to predict the deprotonation of a molecule in a solvent?

I want to do ab-initio calculation for an organic D-pai-A dye in presence of a solvent, and this molecule has a cyanoacetic group as an anchoring group, I am not sure about its neutral or anion...

10 October 2013 1,013 14 View

Where can I find the parameters needed to define acetonitrile as a solvent in gamess input?

Acetonitrile in GAMESS. I want to do DFT calculation including PCM model in Gamess, but I have problem to define that as a solvent. As my best knowledge, there is many solvents in DMS table but I...

02 October 2013 1,944 1 View

How to calculate work function of a semiconductor slab with Quantum Espresso or other plane wave code?

I want to use pp.x for calculation of work function for a semiconductor slab, I have calculated the difference between the fermi energy and vacuum level using the plot_num=(1 and 11), for...

13 September 2013 9,121 3 View

Is there any direct way in g09 (or gamess) to calculate density of excited state?

I want to calculate charge difference between excited and ground state of a molecule, with time dependent dft, Is there any switches for TD calculation similar to that explained in this link for...

25 August 2013 8,622 17 View

Dipole-Dipole interaction and covarage of surface?

Please consider the adsorption of some organic molecules at the surface of semiconductor. Can the dipole dipole interaction between the adsorbent molecules affect the surface coverage or...

03 July 2013 8,687 2 View