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  • Ghemical: Molecular modelling - Message forums

    Discussion forums: Open Discussion

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    Re: Geometry Optimization Method
    Submitted by felipe lira; posted on Thursday, January 21, 2010
    Anyone knows how to get a complete manual of ghemical? What is the best way to proceed geometry optimization? delta cutoff or gradient? No limited steps? Regards, Felipe



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    Geometry Optimization Method
    Submitted by Dr. David Ambrosek; posted on Tuesday, September 29, 2009
    I have looked around to find the method that Ghemical uses to do a "simple" geometry optimization but havent found anything yet. Can someone tell me which gradient method is used to optimized the structures, and how it fairs with semi-empirical methods. - Thanks -
    Re: Geometry Optimization Method
    Submitted by felipe lira; posted on Thursday, January 21, 2010
    Anyone knows how to get a complete manual of ghemical? What is the best way to proceed geometry optimization? delta cutoff or gradient? No limited steps? Regards, Felipe

     

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