QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on May 13, 2014, 14:15

Title: BSSE and counterpoise correction-reg
Post by: GJK on May 13, 2014, 14:15

Hi,

Thank you all for all your support till now.

I need to know about BSSE and counterpoise correction.Why and when to use them.What does they actually mean?

Already I read a tutorial on these topics.It was for bilayer graphene.If we use graphene nanoribbon,should we apply BSSE and counterpoise correction.

Thanks in advance

Title: Re: BSSE and counterpoise correction-reg
Post by: GJK on May 19, 2014, 07:36

These are my queries.I understood what is meant by BSSE and Counterpoise correction.But going to apply now only,being a beginner.These are my queries sir.

1.My actual question is where and how to incorporate the scripts for BSSE and counterpoise correction??

2.Should we apply BSSE and counterpoise correction for non-covalent interaction or covalent interaction??? because my system has adsorption(bonds are formed) but it is said we need to apply BSSE for two systems A,B separated by a distance.

3.After optimization if observe that the bonds are slightly tilted(but k point convergence is checked).So kindly help for my two queries with the script.

Thanks in advance

Title: Re: BSSE and counterpoise correction-reg
Post by: GJK on May 19, 2014, 11:13

Hi,

I am waiting for the reply.Kindly provide your valuable suggestions.

Quote from: GJK on May 19, 2014, 07:36

These are my queries.I understood what is meant by BSSE and Counterpoise correction.But going to apply now only,being a beginner.These are my queries sir.

1.My actual question is where and how to incorporate the scripts for BSSE and counterpoise correction??

2.Should we apply BSSE and counterpoise correction for non-covalent interaction or covalent interaction??? because my system has adsorption(bonds are formed) but it is said we need to apply BSSE for two systems A,B separated by a distance.

3.After optimization if observe that the bonds are slightly tilted(but k point convergence is checked).So kindly help for my two queries with the script.

Thanks in advance