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ksousa
  • Member for 3 years, 11 months
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81 votes
6 answers
16k views

Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?

54 votes
3 answers
9k views

DeepMind just announced a breakthrough in protein folding, what are the consequences?

31 votes
1 answer
2k views

Approximate equivalence table between Pople's basis sets and Jensen's DFT optimized polarization consistent basis sets (pcseg-n)

27 votes
9 answers
5k views

Which Linux distribution is best for Matter Modeling?

24 votes
3 answers
11k views

Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?

20 votes
4 answers
1k views

Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?

19 votes
2 answers
2k views

How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

17 votes
1 answer
806 views

Alternatives to VEDA 4 vibrational energy distribution analysis software?

14 votes
1 answer
283 views

Analog computing in matter modeling today: Any applications?

12 votes
5 answers
3k views

How to make the input generator plugin work in Avogadro 2 on GNU/Linux?

11 votes
1 answer
249 views

What are the trade-offs setting DIRSCF to either .TRUE. or .FALSE. (the default) in GAMESS (US)?

10 votes
1 answer
147 views

Examples of matter modeling in fiction

9 votes
1 answer
461 views

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

8 votes
1 answer
739 views

Given the adjacency matrix of a molecule, how can I get a graphical representation using only open source software?

7 votes
1 answer
271 views

Is it possible to get complex numbers as solutions for a secular determinant in simple Hückel method (SHM)?

7 votes
2 answers
3k views

Why the Open Babel submenu is faded out in Avogadro 2 and I can't optimize geometry in Mint 20?

4 votes
1 answer
64 views

How to properly compute volume bound by surface with uniform electronic density, from data in a cube file?