I am preparing the series of pyroxenes M1M2T2O6, changing the atom at T site. There are known pyroxenes with Li(Na)FeSi2O6, Ge can be as well at the T site. I would like to prepare Li(Na)FeSn2O6, but first I would like to model it and calculate the bond length and angle? Which program is the best for it?
I know people who work on this line of research they use SIESTA code
Dear Olha Skurikhina
You need to use quantum mechanic methods to calculate angle, bond and dihedral angle. I suggest ORCA, GAMESS, Firefly or gaussian (not free). Then you will need to choose an appropriate functional and base set.
In addition to the above mentioned softwares, you can also try NWCHEM (for molecules) and Quantum Espresso (for solid systems). Both are free.
I would suggest using the TDDFT code OCTOPUS. It is freely available at
https://octopus-code.org/wiki/Main_Page. You would enter your best guess at the geometry of the molecule and perform a geometric optimization. OCTOPUS gives the user a fair amount of control over optimization as well as its other tools.
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