Homework 1.pdf - 1.Answer the following about geometry optimization a Describe the basic goal of geometry optimization The goal is to find an

Homework 1.pdf - 1.Answer the following about geometry...

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1.Answer the following about geometry optimization. a. Describe the basic goal of geometry optimization. The goal is to find an arrangement which make the molecule most stable. It is most stable at low energy and when all the forces equal zero. b. Describe why geometry optimization is useful in molecular modeling. When modeling we want the molecule with the lowest energy because that is how it is found in nature and has the properties that are most relevant to what we are studying. c. Describe in simple terms how geometry optimization algorithms work. Geometry optimization algorithms work to find the most stable arrangement with the lowest energy and zero forces by changing distance and angles to minimize energy. d. Describe some potential challenges of geometry optimization. Graphically looking for the minimum and where the forces should equal 0, we will never get it to equal 0. There is always going to be uncertainty with our calculation.
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  • Summer '20
  • Atom, Chemical bond, Hartree Fock

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