Questions tagged [semi-empirical-method]
For questions about methods (typically in electronic structure theory) that use experimental parameters as part of their formulation
6
questions
5
votes
2answers
156 views
SCF 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 ...
6
votes
2answers
103 views
Symmetry-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)...
7
votes
1answer
108 views
Is it possible to get complex numbers as solutions for a secular determinant in simple Hückel method (SHM)?
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 ...
16
votes
2answers
182 views
State 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 ...
13
votes
1answer
139 views
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 semi-...
26
votes
3answers
348 views
Where 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 ...
