Top network posts
- 15 What exactly is the "Optimizer" in CP2K geometry optimization?
- 14 How much does the initial geometry affect the final geometry in optimization calculations?
- 12 What are some available software packages for automated finding of local and absolute minima on PES?
- 11 Can you model Radiation Chemistry with existing MD software?
- 11 What are some methods for modeling bulk phase infrared spectra?
- 11 Is there a list of all functionals?
- 10 Tools for high-throughput DFT studies?
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