ΔSCF-DFT and MolPDOS in CASTEP
ΔSCF-DFT and MolPDOS in CASTEP
Reinhard J. Maurer and Karsten Reuter, 2016
This module in CASTEP enables to calculate approximate excited states in molecules and materials. It furthermore enables to calculate Molecular Orbital projected Density-of-States (MolPDOS).
This module is implemented in CASTEP versions 18.1 and greater. It enables to calculate approximate excited states in molecules and materials. It also enables to apply penalty potentials a la +U to correct molecule/surface level alignment (DFT+U(MO)). It furthermore enables to calculate Molecular Orbital projected Density-of-States (MolPDOS)
The code is written in FORTRAN90 and is currently available upon request for CASTEP license holders.
Important references:
- Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)
- Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching