15
votes
How is Poier and Jensen's Bond Capacity Model Parameterized and Optimized?
The specific questions:
Only $l = 0$ overlaps are (currently) considered, in the spirit of atoms being represented by (only) a spherical charge distribution (point charges).
The overlap/attenuation ...
- 1,411
11
votes
Accepted
I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?
H2O has 10 electrons, two of which are oxygen 1s. This leaves you eight electrons. These eight electrons fit onto 4 spatial orbitals in a spin-restricted calculation for the singlet.
Determining ...
- 18k
8
votes
Accepted
Compute polarizability after each step of relaxed scan in Gaussian 16
This python script will read the logfile from the scan and generate the corresponding gaussian input files.
...
- 2,782
7
votes
How to rotate polarizability tensor depending upon the molecular coordinates?
Tensors are extremely useful in physics, since they allow writing down the laws of physics in a manner that doesn't depend on the used coordinate system. The definition of a tensor is in fact "...
- 18k
7
votes
Constructing a molecular polarizability tensor from sets of atomic polarizabilities?
Luckily, I had a need to do this recently, so I can answer with more confidence than I had when commenting before.
Basically, the procedure is what you described. We need to:
(1) compute the ...
- 3,524
6
votes
Accepted
Is it possible to calculate the dipole polarizability in the presence of a nonzero electric field?
There is nothing wrong with taking electric field derivatives at nonzero field strengths. The zero field strength conditions come from taking a Taylor expansion of the internal energy about $\vec{E}=0$...
- 15.2k
5
votes
Accepted
Interfacing MRCC with CFOUR for dynamic polarizability
I have got your calculation successfully completed:
...
- 33.6k
4
votes
Accepted
How to rotate polarizability tensor depending upon the molecular coordinates?
As Susi already mentioned, rotating a matrix is different from rotating a vector. While a vector can rotated using $Rv$ , a matrix requires you to do $RMR^\dagger$.
With the Kabsch algorithm, its also ...
3
votes
What is a "charged system" in this specific context?
I have not used CP2K, but based on the documentation, this should refer to the charge of the whole system. So if you don't have a reason to believe your system is charged, you should treat it as ...
- 15.2k
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