Author/Authors :
Rassolov، نويسنده , , Vitaly A and Pople، نويسنده , , John A and Redfern، نويسنده , , Paul E. and Curtiss، نويسنده , , Larry A، نويسنده ,
Abstract :
The traditional separation of electrons in molecules into core and valence types is often based on molecular orbital energies. This method is known to lead in some cases to large relative errors in correlated calculations. Instead, we propose a method based on the definition of molecular core character using separation of basis functions into core and valence types. This gives size-consistency to separation of electrons in molecules into core and valence types.
