
TY  - JOUR
A1  - Nagy-Felsobuki, E 
A1  - Peel, JB 
T1  - A simplified core pseudopotential model for use in valence-electron molecular SCF calculations
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1978
VL  - 31
IS  - 12
SP  - 2571
EP  - 2579
KW  - 
UR  - https://doi.org/10.1071/CH9782571 
N2  - A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2. 
ER  -

