Title of article
A universal basis set to be used along with pseudopotentials
Author/Authors
Giordan، نويسنده , , Marcelo and Custodio، نويسنده , , Rogério and Morgon، نويسنده , , Nelson H.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
7
From page
396
To page
402
Abstract
Universal basis sets from all-electron calculations can be adapted to be used along with pseudopotentials by the generator coordinate method (GCM). Calculations carriedout with Hay and Wadt or Steven, Bash and Krauss pseudopontentials along with a universal basis set are in agreement with all-electron calculations and also with improved basis sets specially developed to be used with pseudopotential. The support provided by GCM allows a simple procedure to enlarge or reduce the size of the universal basis set as well as a systematic procedure to include polarization functions.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1771700
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