the purpose of a theoretical calculation:

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the purpose of a theoretical calculation:

Post by Algerien1970 on Fri 22 May - 1:30



The purpose of a theoretical calculation:

the purpose of a theoretical calculation is not the prediction of an experimntal property. The purpose is learning what influences the property. Is temperature? Is pressure? Is the xc functional? You determine that by: (1) reading and understanding the literature available on your system or your calculation method, (2) modifying the parameters of your calculation, (3) trying to be in contact with the main authors developing your available codes.

From a reply of Dr.Víctor Luaña in Mailing list :

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11695.html
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