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2 votes
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Different results from MP2 calculations on same geometry in ORCA

Using ORCA 5.0.4, I ran calculations based on the input file provided. As is, the orca.relaxscanact.dat list: ...
TAR86's user avatar
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2 votes

Can we use formation/ cohesive energy to express the structural stability of a supercell?

You might want to be more specific about the type of stability you are thinking of. The formation energy would be useful for assessing thermodynamic stability. It sounds as though dynamic and elastic ...
CW Tan's user avatar
  • 1,276
3 votes

Different results from MP2 calculations on same geometry in ORCA

Have you confirmed that the geometries for each are exactly the same? If the second calculation took a single step, its possible it moved the geometry very slightly. ORCA's default convergence ...
Tyberius's user avatar
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0 votes

Different results from MP2 calculations on same geometry in ORCA

You have a difference of 0.22 micro-hartrees between your two runs of the calculation: ...
Nike Dattani - No Free Time's user avatar
2 votes
Accepted

How to Model Cations or Anions for Activation Energy Barrier Calculation in VASP for Electron Exchange Reactions?

The short answer is, unfortunately, you cannot model electron transfer or exchange directly. While it is possible to specify a total charge on the system with NELECT, VASP will decide itself where the ...
Andrey Poletayev's user avatar
4 votes
Accepted

Is there a minimum inter-defect distance when introducing point defects into a 2D structure, ensuring defects don't exhibit significant interactions?

It depends on the system and the goal. If the goal is to model truly isolated defects (i.e. not clustered together), then you have to use a system large enough that there are no spurious effects of ...
Tyler Sterling's user avatar

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