Top network posts
- 16 Is it right to neglect very small imaginary frequencies?
- 13 How to get potential energy surface from GAMESS?
- 13 What is a good practical way to determine whether or not I need to use a multiconfigurational method?
- 12 Calculating hyperpolarizability in NWChem
- 12 Analyzing MD trajectory: molecule orientation
- 10 A concern about IRC results
- 9 A good software for DFT optimization and nonlinear optical properties
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