1) There is a Gaussian program. It has a studied cluster of 100 atoms (a flat structure such as graphene in the nodes of which nitrogen is sometimes found. In the middle of the cluster are two atoms of ferromagnetic metals (Ni and Co, for example).
2) For this cluster, the dipole moment mu, polarizability alpha was obtained in the Gaussian program and hyperpolarizability beta.
I read the article: DOI: 10.23919 / ISEIM.2017.8166541
There for some reason to pitches i.e. the Clausius – Mossotti equation for gases is applied to solids.
I really need to calculate the dielectric constant in any way with any error, and I decided to do the same as with the article.
I always get a dielectric constant close to 2-2.5. How can this be?
I also found the calculation of dielectric constant in other programs:
1) cp2k: https://www.cp2k.org/exercises:2018_uzh_acpc2:mol_sol
2) siesta: https://github.com/siesta-project/tutorials/tree/master/OpticalProperties
Should I start to study these programs, or can I get the result from existing data?
Dear Daniil,
I thing that you are in the right way, but I have some comments that may be of additional help. 1) Dielectric and electro-optical properties are not simple values to calculate in order to obtain results close to experimental figures. Some programs as SIESTA, VASP, Material Studio(Accelrys) may be of help. 2) Dipole moments are still a challenge in Quantum Chemistry. Depending on the molecule, my experience with semi-empirical methods (using e.g. MOPAC) provided in some cases reasonable and better results as using Gaussian, ORCA or PSI4 with high theory level.
One last suggestion: if you want to study your structure with results at the atomic level you shouldalso try to use also a program named PolBer. The contact for the program download is Dr Piero Macchi http://www.chemcrys.unibe.ch/PolaBer.html
PolaBer Literature: https://doi.org/10.1107/S1600576714010838
A more recent article that may be of your interest: Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu3(BTC)2 and Zn3(BTC)2 - DOI:10.1021/jacs.9b03643
Regards
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