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.
Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches / C. Puzzarini. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 113:(2009), pp. 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
