include '/gpfs0/physp2/dellnw3/organic/AtomData/C/lda/C.atomicdata' include '/gpfs0/physp2/dellnw3/organic/AtomData/O/lda/O.atomicdata' AtomType_Occupancy C Orbitals_Size 2 Valence_Orbitals 1 2 Valence_occupancy 2 2 End AtomType_Occupancy O Orbitals_Size 2 Valence_Orbitals 1 2 Valence_occupancy 2 4 End