Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches.
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.
Dipartimento di Chimica G. Ciamician, Università degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy. cristina.puzzarini@unibo.it
Cristina
C
Puzzarini