For the first time, different procedures for extrapolating structural parameters to the complete basis set limit are compared. More precisely, a well-tested scheme, based on extrapolated gradients, is employed for validating the extrapolation procedure directly applied to geometrical parameters by means of different extrapolation functions. For this purpose, a set of small systems (mostly triatomics), also containing second-row elements, has been chosen.

C. Puzzarini (2009). Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 113, 14530-14535 [10.1021/jp9040327].

Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches

PUZZARINI, CRISTINA
2009

Abstract

For the first time, different procedures for extrapolating structural parameters to the complete basis set limit are compared. More precisely, a well-tested scheme, based on extrapolated gradients, is employed for validating the extrapolation procedure directly applied to geometrical parameters by means of different extrapolation functions. For this purpose, a set of small systems (mostly triatomics), also containing second-row elements, has been chosen.
2009
C. Puzzarini (2009). Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 113, 14530-14535 [10.1021/jp9040327].
C. Puzzarini
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/85354
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