Orbitals selection
Checking the Orbitals checkbox on the Properties tab causes the orbitals (wavefunctions) to be calculated as part of the CASTEP run.
Orbitals are required to calculate the STM profile.
Access methods
Menu | Modules | CASTEP | Calculation | Properties | Orbitals |
Toolbar | | Calculation | Properties | Orbitals |
See Also:
Properties tab - CASTEP Calculation dialog
Requesting orbitals analysis