User MSwart - Matter Modeling Stack Exchange

MSwart

Member for 2 years, 1 month
Last seen more than a month ago

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7 Answers

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22 votes

What are the types of charge analysis?

one-topic-per-answer conceptual-dft atoms-in-molecules

answered Jul 2, 2020 at 11:58

9 votes

Can DFT be considered an ab initio method?

density-functional-theory electronic-structure ab-initio-calculations

answered Dec 29, 2020 at 10:38

8 votes

What are the types of bond orders?

one-topic-per-answer valence-bond-theory nanostructures conceptual-dft

answered Jul 7, 2020 at 12:22

7 votes

How to canonicalize SMILES written with aromatic bond symbols (:)?

rdkit smiles openbabel

answered May 18, 2021 at 7:17

5 votes

What is the closest thing we have to "the" universal density functional?

density-functional-theory ab-initio-calculations functional

answered Jan 9 at 10:09

5 votes

A CCSD(T) geometry optimization in Gaussian09 is deviating too far from the minimum. How do I deal with it?

ab-initio-calculations quantum-chemistry computational-chemistry gaussian coupled-cluster

answered Aug 1, 2020 at 7:17

4 votes

Is this G16 molecular hyperpolarizability error reproducible in other software?

software electronic-structure quantum-chemistry gaussian

answered Aug 1, 2020 at 7:26