Title of article :
Mind the basis set superposition error
Author/Authors :
Tzeli، نويسنده , , Demeter and Tsekouras، نويسنده , , Athanassios A.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2010
Pages :
4
From page :
42
To page :
45
Abstract :
In an ab initio calculation, when the inclusion of core electron correlation is required, the best approach is to use a basis set developed for the electrons that are correlated. However, when a basis set is used that has not been developed for the number of the electrons which are correlated in a calculation, the quantities calculated (geometry, binding energies, frequencies, etc.) need to be corrected for the basis set superposition error. Several cases are discussed and the proper line of action is emphasized.
Journal title :
Chemical Physics Letters
Serial Year :
2010
Journal title :
Chemical Physics Letters
Record number :
1929768
Link To Document :
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