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Atom
  • Member for 3 years, 1 month
  • Last seen more than a week ago
  • Trento, Trentino, Italy
11 votes
1 answer
87 views

How can I properly attach ligands to a surface?

10 votes
1 answer
265 views

Is Wannier 90 computationally expensive to run?

10 votes
1 answer
362 views

How can I calculate the J value in an antiferromagnetic material?

9 votes
2 answers
585 views

Can we consider SOC in FM materials using QE?

9 votes
1 answer
497 views

Should I use a lower threshold for calculations involving SOC?

8 votes
0 answers
86 views

Band unfolding for magnetic systems [closed]

8 votes
2 answers
600 views

How do I interpret the Gaussian16 wavefunction file?

6 votes
1 answer
585 views

How can I properly represent paramagnetic materials in DFT calculations?

5 votes
0 answers
120 views

Is there a way I could calculate the pressure and use SOC at the same time? [closed]

5 votes
0 answers
520 views

How can I calculate and plot the molecular orbitals (MO's) from the Gaussian wavefunction file? [closed]

4 votes
1 answer
170 views

List of properties of molecules categorized by the number of atoms?