New answers tagged orbitals
1
vote
Is there a way to add 4f-oribital information in Pseudopotential?
You can try the PP: Eu.pbe-spdfn-kjpaw_psl.1.0.0.UPF. I have used this one for Hubbard correction of Eu-4f orbitals a while back. I have uploaded it here: https://drive.google.com/file/d/...
Top 50 recent answers are included
Related Tags
orbitals × 53density-functional-theory × 16
quantum-chemistry × 9
gaussian × 7
basis-sets × 7
computational-chemistry × 6
molecular-modeling × 6
software × 5
electronic-structure × 4
gamess × 4
wavefunctions × 4
quantum-espresso × 3
ab-initio-calculations × 3
mathematical-modeling × 3
hartree-fock × 3
orca × 3
pyscf × 3
casscf × 3
vasp × 2
python × 2
symmetry × 2
visualization-software × 2
kohn-sham × 2
tight-binding × 2
electron-correlation × 2