User Felix - Matter Modeling Stack Exchange

Felix

Member for 3 years, 7 months
Last seen more than 1 year ago

Loughborough, UK

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12 Answers

Score Activity Newest

9 votes

Plotting of natural bond orbitals (NBOs)

answered Jun 18, 2020 at 15:46

9 votes

How do I extract a molecular structure from a CIF file?

answered Jul 21, 2020 at 15:52

9 votes

How is group theory used to deduce which of these integrals are equal to 0?

answered Jul 28, 2020 at 11:32

9 votes

Is there a free package with robust CASSCF functionality?

answered May 13, 2020 at 19:43

8 votes

What is the difference between U(1) and O(2) symmetry?

answered May 18, 2020 at 19:55

8 votes

Accepted

Inversion symmetry in 2D materials

answered Jul 28, 2020 at 14:17

6 votes

Parse linked frequency calculations with cclib

answered May 22, 2020 at 12:07

6 votes

Codes for post-processing Gaussian cube files?

answered Aug 1, 2020 at 20:02

6 votes

Methods for visualising aromaticity

answered Jan 26, 2021 at 19:39

6 votes

Any software that could do surface hopping?

answered May 3, 2022 at 13:52

5 votes

Accepted

Are there any conventions or guidelines to prepare images of molecular/crystal structures?

answered Nov 24, 2020 at 20:45

4 votes

What is the "overcoherence problem" in Ehrenfest dynamics?

answered Aug 1, 2020 at 19:48