Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
Hi!
I import crystal TiO2-Anatase.cif and build a single supercell using the supercell builder, just for a test. The extension for nwchem gives an angle a13 = nan (check the attachment). I think the same causes errors in nw-chem as
geom_input: autosym bug : too few atoms 12
There is an error related to the specified geometry
The same must be in play in psi4 also, as it goes to similar error.
Hi! I import crystal TiO2-Anatase.cif and build a single supercell using the supercell builder, just for a test. The extension for nwchem gives an angle a13 = nan (check the attachment). I think the same causes errors in nw-chem as
The same must be in play in psi4 also, as it goes to similar error.
Hope to see it cleared!
Thank you very much!
Reported by: *anonymous