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pentavalentcarbon

I am an ex-PhD student in theoretical chemistry.

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  • Boston, MA, USA
  • berquist
  • Member for 7 years, 1 month
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  • Last seen Mar 27 at 14:05

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Top posts (91) All Questions Answers | Votes Newest

23 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
16 Creating energy profile diagrams for publication Jan 9 '16
15 What do these labels for molecular electronic states mean? Sep 5 '16
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
13 What does the format nF10.8 mean? Nov 14 '17
13 Is there any software package for quantum chemistry that includes CAMB3LYP? Jan 29 '16
13 Why are correlation consistent basis sets used with DFT calculations? Jun 30 '16
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