14 Questions 38 Answers 0 Followers
Questions related from Yavar T. Azar
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 7,334 2 View
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 509 8 View
I am wondering if there is any handy code or package to transform expansion coefficients of molecular orbitals ( finite system ) from Plane wave to Pople basis set?
17 September 2015 8,926 3 View
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 9,384 4 View
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 2,144 1 View
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 9,939 1 View
I want to know, where I can find the quantum theory behind Jablonski's diagram? I can't understand considering golden fermi rule, why there is an inverse process for vertical excitation? I also...
23 December 2013 6,643 12 View
I want to do a state-specific calculation vs linear response TDDFT in Gamess, but I can't find proper switches to do it in Gamess, or any example in this case. Any comment and reference appreciated.
12 October 2013 6,571 0 View
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 1,092 14 View
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 1,982 1 View
I have calculated the Lowdin charge for a same case in G09 and Quantum Espresso (Plane wave code), in the results obtained from G09, the sum of the Lowdin charge is always zero, but in the case...
18 September 2013 934 10 View
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 9,170 3 View
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 8,672 17 View
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 8,724 2 View
