An introductory guide to Gaussian basis sets in solid-state electronic structure calculations †

Mike Towler 

Theory of Condensed Matter Group

Cavendish Laboratory, University of Cambridge, U.K


Abstract


The purpose of these notes is to provide some insight into Gaussian basis set technology as implemented in the CRYSTAL Hartree-Fock/density functional theory program for periodic systems 1 . Essential differences between basis sets appropriate for use in solids and those used in purely molecular codes are explained. Examples of how to choose appropriate basis sets for particular problems, hints on basis set development, and some simple exercises are also included.


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http://www.theochem.unito.it/crystal_tuto/mssc2013_cd/tutorials/basis_set/basis_sets_2000.pdf