QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Brave on October 6, 2013, 19:04

Title: EHT weighting scheme.
Post by: Brave on October 6, 2013, 19:04

Is it possible to input a new user defined weighting constant while using the Extended Huckel theory based calculator?   

Title: Re: EHT weighting scheme.
Post by: Anders Blom on October 7, 2013, 00:24

You can define your own entire Huckel basis set; see http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.slaterorbital.html and http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.huckelbasisparameters.html

Title: Re: EHT weighting scheme.
Post by: Brave on October 7, 2013, 20:41

Thank you very much.