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4 votes

MOPAC: Is there a simple way to display geometry trajectories

I created a Python script to manipulate the MOPAC output, saving a XYZ file with all the structures from the optimization step. Then, the XYZ can be loaded into Jmol software and do the animation. The ...
Camps's user avatar
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1 vote

Si Thin film phonon dispersion with negative frequency

Just because the structure is simple with high symmetry doesn't mean it's the correct ground state. More often that not, symmetry breaking leads to interesting physics (e.g. the surface reconstruction ...
Ty Sterling's user avatar
3 votes
Accepted

Making Deuterium POTCAR file for optimization in VASP software

Hydrogen and deuterium are basically identical electronically (*) and you should use the same pseudopotential (POTCAR) for each. You should not see any difference between hydrogen and deuterium (or ...
Phil Hasnip's user avatar
  • 7,002
3 votes

What is the best way to optimize molecules with 8000 atoms. This includes C,H,O,N,Si

First, "best" is ill-defined. The best method would be full configuration interaction at the complete basis set limit including fully relativistic and quantum field theoretical corrections; ...
Susi Lehtola's user avatar
  • 18.4k
2 votes

How do I do a PES (potential energy surface) scan for the excited electronic state?

To scan the potential energy surface (PES) for an excited electronic state, you can do the same thing that you would do for scanning the PES for the ground electronic state, except that you need to ...
Nike Dattani's user avatar
  • 34.6k

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