[adf-list] ADF.2012和ADF.2013之间的能量差异

Karinamuñoz. Karina.Munozbe在USACH.CL.
2013年10月2日星期三,2013年10月2日

Hello all,

It is normal to have energy differences between the results obtained in
different  ADF versions ?
I did some identical calculations using the ADF.2012 version and the
ADF.2013 version.
For example, I obtained:

-382.62378424 eV (ADF.2012)
-382.13940550 eV (ADF.2013)

Is this difference normal ??

Thank you very much,

Karina

-- 

Karina Muñoz Becerra
Químico Industrial
Doctorado en Química. USACH. Candidata a Doctor en Química
Laboratorio de Magnetismo Molecular (MAGMOL)
Facultad de Química y Biología, USACH.
Fono: 02 - 7181031
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