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how to extract .nc file after bsse correction?
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Topic: how to extract .nc file after bsse correction? (Read 2993 times)
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wot19920302
QuantumATK Guru
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how to extract .nc file after bsse correction?
«
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
, 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 , A
B
, B, B
A
, respectively. How can I get five *nc files?
Best
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Petr Khomyakov
QuantumATK Staff
Supreme QuantumATK Wizard
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Re: how to extract .nc file after bsse correction?
«
Reply #1 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
.
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wot19920302
QuantumATK Guru
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Re: how to extract .nc file after bsse correction?
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Reply #2 on:
April 11, 2017, 13:03 »
thank you,sir! I got it.
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how to extract .nc file after bsse correction?