Is adiabatic corrections included in VASP?
Posted: Mon Feb 11, 2008 9:33 pm
Dear VASP masters:
Is VASP able to compute the adiabatic (the diagonal Born-Oppenheimer) corrections of molecules? I am not sure how much error the adiabatic corrections will create in the total potential energy. Are the adiabatic corrections negligible?
Thank you
Is VASP able to compute the adiabatic (the diagonal Born-Oppenheimer) corrections of molecules? I am not sure how much error the adiabatic corrections will create in the total potential energy. Are the adiabatic corrections negligible?
Thank you