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pentavalentcarbon

I am an ex-PhD student in theoretical chemistry.

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  • berquist
  • Member for 8 years, 4 months
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25 What are typical runtimes for CASSCF calculations? Jul 5 '16
21 How to calculate molecular dipole moment from a known wavefunction? Sep 19 '15
19 Is dipole moment a vector? May 18 '17
17 Creating energy profile diagrams for publication Jan 9 '16
16 What do these labels for molecular electronic states mean? Sep 5 '16
15 Why are correlation consistent basis sets used with DFT calculations? Jun 30 '16
14 Python package for modelling chemical reactions May 19 '17
14 How to calculate Lennard-Jones potential with quantum mechanical methods Jun 28 '17
14 Is zero-point vibrational energy an intensive or extensive property? May 16 '17
13 Why does bond length decrease with increased basis set quality for SCF methods? Mar 6 '16
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