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Atom
  • Member for 3 years, 5 months
  • Last seen this week
  • Trento, Trentino, Italy
12 votes
2 answers
186 views

Are there any free or free quantum chemistry codes which can apply an external field gradient?

11 votes
1 answer
88 views

How can I properly attach ligands to a surface?

10 votes
1 answer
301 views

Is Wannier 90 computationally expensive to run?

10 votes
1 answer
380 views

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

9 votes
2 answers
637 views

Can we consider SOC in FM materials using QE?

9 votes
1 answer
602 views

Should I use a lower threshold for calculations involving SOC?

8 votes
0 answers
88 views

Band unfolding for magnetic systems [closed]

8 votes
2 answers
711 views

How do I interpret the Gaussian16 wavefunction file?

6 votes
1 answer
705 views

How can I properly represent paramagnetic materials in DFT calculations?

5 votes
0 answers
130 views

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

5 votes
0 answers
591 views

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

4 votes
1 answer
201 views

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

4 votes
0 answers
24 views

Which quantum chemistry codes have the capability use point charges in a QM/MM setting?

4 votes
1 answer
134 views

Is it possible to do a vc-relax calculation using GPAW?

4 votes
0 answers
51 views

May I change the ICntrl variable in Gaussian 16?

3 votes
1 answer
71 views

ASE GPAW variable cell relaxation

1 vote
0 answers
38 views

How can i do a variable cell relaxation under the influence of constant field in GPAW?