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1 vote

Cannot reproduce excitation energies in Orca

There are lots of reasons that calculated excited state energies won't match experimental values. Have a look at a good textbook on TD-DFT for why, but in general calculated energies will be higher in ...
leeman's user avatar
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0 votes

How to write .TBTGF files using sisl for TranSIESTA

I don't know how setting the semi infinite direction to a plane works, but I think this is not what you want judging by how you describe your system. The semi infinite direction is the direction in ...
Pol Febrer's user avatar
5 votes
Accepted

Help with Geometry Optimization in CASTEP

If you are running only geometry optimization for a single crystal periodic structure, the third step: (3) Build unit cell > geometry optimization > band structure and optical calculation will ...
Camps's user avatar
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4 votes
Accepted

What is the problem in my gaussian input?

You just need to add the name of basis set again for Ni at the end of the input Your input should be ...
Abd-Elazeem Mohamed's user avatar
2 votes

How to get the HOMO/LUMO from spin up/down eigenvalues?

If you want to have eigenvalues for each spin, you need to run a spin polarized calculations. This will set the program to treat both spins differently. After that, you could obtain different values ...
Camps's user avatar
  • 22.9k
0 votes

Analytical derivative of nuclear-electron attraction integrals over gaussian functions

The direct computation of the derivative of the nuclear-electron attraction operator can be simply avoided. Remember that in the McMurchie-Davidson algorithm, the Coulomb integral is reduced to a form,...
常轩豪's user avatar
1 vote
Accepted

Geometry of H2O in the v=1 vibrational state for AIMD simulation

"Geometry" is complicated in quantum mechanics, because we have probability distributions rather than precise geometrical positions as we would have in classical mechanics. If we make the ...
Nike Dattani's user avatar
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