Title of article
On the accuracy of pseudopotentials designed for QMC calculations on molecules of the first row atoms
Author/Authors
Fracchia، نويسنده , , F. and Amovilli، نويسنده , , C.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
6
From page
20
To page
25
Abstract
We report atomization energy differences between different sets of data obtained from accurate CCSD (T) calculations for diatomic molecules of first row atoms. We analyze in details the errors due to the use of pseudopotentials at various interatomic distances. Three different types of pseudopotential, specifically designed for Quantum Monte Carlo calculations, are considered.
Journal title
Chemical Physics Letters
Serial Year
2012
Journal title
Chemical Physics Letters
Record number
1932458
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