Matter Modeling Beta
roma ichenko
  • Member for 11 months
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15 Is it right to neglect very small imaginary frequencies? Dec 15 '20
13 How to get potential energy surface from GAMESS? Oct 4 '20
13 What is a good practical way to determine whether or not I need to use a multiconfigurational method? Feb 23
12 Analyzing MD trajectory: molecule orientation Mar 23
11 Calculating hyperpolarizability in NWChem Nov 30 '20
10 A concern about IRC results Jan 30
9 A good software for DFT optimization and nonlinear optical properties Dec 5 '20
9 Analyzing MD trajectory: molecule orientation Mar 31
8 Troubleshooting mechanistic calculation: Transition state energy and intermediate energy too close Feb 12
8 Calculating single electron transfer Jan 25
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