Matter Modeling
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MSwart's user avatar
MSwart
  • Member for 3 years, 5 months
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All Questions Answers
Score Newest
answer
23
What are the types of charge analysis?
Jul 2, 2020
answer
9
Can DFT be considered an ab initio method?
Dec 29, 2020
answer
8
What are the types of bond orders?
Jul 7, 2020
answer
7
How to canonicalize SMILES written with aromatic bond symbols (:)?
May 18, 2021
answer
7
How many non-redundant internal coordinates are needed for optimisation of linear molecule?
Oct 15
answer
6
What is the closest thing we have to "the" universal density functional?
Jan 9, 2022
answer
5
A CCSD(T) geometry optimization in Gaussian09 is deviating too far from the minimum. How do I deal with it?
Aug 1, 2020
answer
4
Is this G16 molecular hyperpolarizability error reproducible in other software?
Aug 1, 2020
answer
4
How to select charge and multiplicity for macro-molecules?
Aug 14
answer
2
Cannot optimize hexa aqua Cu(II) and Fe(III)
Jul 21

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