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
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
Journal title :
Chemical Physics Letters