Electric field convergence versus atomic basis sets in all-siliceous zeolites.

The electrostatic potential (EP) and electric field (EF) are calculated in the TON and CHA zeolites using periodic hybrid B3LYP, PBE, and PW91 functionals considering eight basis sets. Relative root mean square differences between the EP or EF values estimated between the different basis sets are evaluated in several domains available for adsorbate molecules in both zeolites. The EP is interpreted in terms of ionicity of the framework. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 [ABSTRACT FROM AUTHOR]