Hello,
We see in the literature it is possible to visualise the resulting molecular orbitals from a CASTEP calculation, using keyword 'write_orbitals : true' in the *param file of a SP calculation. Loading these outputs into Materials Studio, we are able to see the energies of the orbitals, but not the 3D visualisations. On generation, MS gives an error that it cannot read the density from the *check file. Does anyone have experience with this?
Many thanks in advance
We see in the literature it is possible to visualise the resulting molecular orbitals from a CASTEP calculation, using keyword 'write_orbitals : true' in the *param file of a SP calculation. Loading these outputs into Materials Studio, we are able to see the energies of the orbitals, but not the 3D visualisations. On generation, MS gives an error that it cannot read the density from the *check file. Does anyone have experience with this?
Many thanks in advance
