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Cavenfish
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I'm currently a Physics PhD candidate at the University of Central Florida.

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15 What exactly is the "Optimizer" in CP2K geometry optimization? May 24 '20
13 How much does the initial geometry affect the final geometry in optimization calculations? May 29 '20
11 What are some available software packages for automated finding of local and absolute minima on PES? Oct 19 '20
11 Tools for high-throughput DFT studies? Jul 21 '20
10 Is there a list of all functionals? Oct 16 '20
10 What are some methods for modeling bulk phase infrared spectra? Jul 17 '20
10 Can you model Radiation Chemistry with existing MD software? May 28 '20
6 How can I visualize the trajectory of a VASP simulation? Oct 23 '20
5 GAMESS(US) Hessian calculation sometimes does not produce the IR intensities Mar 29
5 What does it mean if a strictly optimized experimental geometry presents imaginary frequencies? Aug 5 '20
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