QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rose on December 2, 2014, 08:09

Title: change in extended huckel parameters
Post by: rose on December 2, 2014, 08:09

hi
i would wonder how can i change the intrinsic parameters of extended huckel (i.e. Eion,W1,W2,etc) for new usage of them?
I can not find any option in VNL for that or in the editor.
thanks

Title: Re: change in extended huckel parameters
Post by: Umberto Martinez on December 2, 2014, 10:25

See Reference Manual in ATK-SE package (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/chap.atkse.html#sect2.atkse.parameters.extended_huckel)
and HuckelBasisParameters (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.huckelbasisparameters.html)

for an easy access to these parameters set "show default" in Script details when you save your script from the Scripter/Script Generator