Clik here to view.
Semi-empirical software for bands calculations
In Semiconductor Physics, one of the main parameters of interest is the band gap. It is known that, in DFT, there are functionals that underestimate it. I came across the MOPAC program, a...
View ArticleWhere is the extended Hückel method (EHM) still used today?
The extended Hückel method (EHM) proved to be very useful through time, but there are better and affordable models today. One interesting thing about the model is the independence of the Hamiltonian...
View ArticleSymmetry-preserving low-level structural relaxation
I would like some suggestions on how to do structural relaxation (while I'm at it, let me list some synonyms for search exposure - geometry optimization, structural refinement, energy minimization etc)...
View ArticleClik here to view.
Is it possible to get complex numbers as solutions for a secular determinant...
Past semester we revisited the Hückel molecular orbital theory at class. One day I was trying to solve some problems with SymPy, a Python module that is a computer algebra system (CAS), and noticed...
View ArticleSCF not converging during RHF/STO-3G geometry optimisation
I'm new in the field of QM methods and I've run into a problem for which I can't find a solution online.I have tried with different basis sets, I've raised the maximum number of iterations and number...
View ArticleState of the art in computational materials design
With the advent of more computational power than ever in the recent years, interest in in silico design of interesting compounds has grown as well. I am wondering about the state of the art for the...
View ArticleScripts to extract data from MOPAC calculations?
I am doing calculations with MOPAC semi-empirical package.As I have many systems (around 40), extracting the date manually, besides being tiring it can cause errors.I already worked with ASE, but the...
View ArticleCompute polarizability after each step of relaxed scan in Gaussian 16
I am computing a relaxed 2D scan with Gaussian 16 in order to reproduce some computational data. I am interested in computing the dipole moment vector and the (static) polarizability matrix after each...
View ArticleHow can I calculate ionization energies and electron affinities with MOPAC?
can I simply calculate the ionization energy (IE) as the difference between the neutral and the charged system Heat of formation (Hf) with MOPAC ? The same question is with the electron affinity...
View ArticleMOPAC: Is there a simple way to display geometry trajectories
I would like to display MOPAC geometry trajectories for structure minimization and transition state searching.Is there a simple way to achieve that ? Avogadro can display only final geometry from MOPAC...
View Article
