QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wot19920302 on April 10, 2017, 12:01

Title: how to extract .nc file after bsse correction?
Post by: wot19920302 on April 10, 2017, 12:01

Dear Quantumwisestaffs:
         I want to calculate bsse correction for one system consisting of A fragment and B fragment. After reading  this link http://www.quantumwise.com/documents/tutorials/latest/Grimme/index.html/chap.graphene.html (http://www.quantumwise.com/documents/tutorials/latest/Grimme/index.html/chap.graphene.html)， I understand how to set script to calculate. However, to calculate total energy after bsse, I want to extract five convergenced *nc files of  AB,  A ,  AB, B, BA , respectively. How can I get five *nc files?
        Best

Title: Re: how to extract .nc file after bsse correction?
Post by: Petr Khomyakov on April 10, 2017, 15:20

I think you should be able to get the total energy calculated automatically if you add 'TotalEnergy' as an analysis object in the Scripter, as described in the tutorial you have mentioned http://www.quantumwise.com/documents/tutorials/latest/Grimme/index.html/chap.graphene.html.   

Title: Re: how to extract .nc file after bsse correction?
Post by: wot19920302 on April 11, 2017, 13:03

thank you,sir!  I got it.