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MSwart
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7 Answers

Score Activity Newest
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
6 votes

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

  • density-functional-theory
  • ab-initio-calculations
  • functional
answered Jan 9, 2022 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
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