(1) Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, Julián Clavería 8, E-33006 Oviedo, Principado de Asturias, Spain, ES
Abstract:
It is demonstrated that relatively large geometrical changes make Emsley et al.'s assumption (J Am Chem Soc (1978) 100:3303) on the counterpoise correction for the basis set superposition error including the fragment relaxation terms unacceptable. Received: 23 September 1997 / Accepted: 31 October 1997