User MSwart - Matter Modeling Stack Exchange

MSwart

Member for 3 years, 5 months
Last seen more than a week ago

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17 Answers

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23 votes

What are the types of charge analysis?

answered Jul 2, 2020 at 11:58

9 votes

Can DFT be considered an ab initio method?

answered Dec 29, 2020 at 10:38

8 votes

What are the types of bond orders?

answered Jul 7, 2020 at 12:22

7 votes

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

answered May 18, 2021 at 7:17

7 votes

How many non-redundant internal coordinates are needed for optimisation of linear molecule?

answered Oct 15 at 20:58

6 votes

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

answered Aug 1, 2020 at 7:17

4 votes

Is this G16 molecular hyperpolarizability error reproducible in other software?

answered Aug 1, 2020 at 7:26

4 votes

How to select charge and multiplicity for macro-molecules?

answered Aug 14 at 12:43

2 votes

Cannot optimize hexa aqua Cu(II) and Fe(III)

answered Jul 21 at 21:08

2 votes

Choice of coordinate system for geometry optimization

answered Jul 20 at 4:39

2 votes

Is it possible to calculate/estimate the value of the J parameter to be used in the Heisenberg/Ising Hamiltonians?

answered Jul 20 at 6:00

2 votes

CIF file for Methyl Acrylate

answered Jul 20 at 6:04

2 votes

Is it possible to find H-bond enrgy with O-H distance less than 0.95A?

answered Nov 21 at 10:25

1 vote

Accepted

How to exploit STO-nG coefficients from basissetexchange (BSE)?

answered Jul 20 at 15:01

1 vote

Transformation between two different sets of molecular vibrational normal coordinate systems

answered Oct 29 at 15:26

1 vote

Dirac exchange energy and X_alpha LDA methods

answered May 29 at 21:39