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On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms |
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| Authors: | V M Rayón J A Sordo |
| Institution: | (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 |
| Keywords: | : Basis set superposition error Boys-Bernardi counterpoise algorithm Fragment relaxation |
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