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  • Ghemical: Molecular modelling - Message forums

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    how do I add basis sets for calculation of energy
    Submitted by steven burnett; posted on Tuesday, February 07, 2012
    Hi, I have ghemical 2.99 2-1 installed for a class. Everyone else is using gauss view, and when I tried to follow along, I noticed that I was missing a log of basis sets. One of the 1st examples we wanted to find the energy for was methane, and we were using CI method, I could not find it in ghemical. Is there a more up to date library? or those methods currently installed are the only ones it will preform?



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    how do I add basis sets for calculation of energy
    Submitted by steven burnett; posted on Tuesday, February 07, 2012
    Hi, I have ghemical 2.99 2-1 installed for a class. Everyone else is using gauss view, and when I tried to follow along, I noticed that I was missing a log of basis sets. One of the 1st examples we wanted to find the energy for was methane, and we were using CI method, I could not find it in ghemical. Is there a more up to date library? or those methods currently installed are the only ones it will preform?

     

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