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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 ...
Frank Jensen's user avatar
  • 1,776
12 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 ...
Susi Lehtola's user avatar
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10 votes
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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. ...
Hemanth Haridas's user avatar
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 "...
Susi Lehtola's user avatar
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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 ...
jheindel's user avatar
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6 votes
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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 $\vec{E}=0$...
Tyberius's user avatar
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5 votes
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Interfacing MRCC with CFOUR for dynamic polarizability

I have got your calculation successfully completed: ...
Nike Dattani - No Free Time's user avatar
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 ...
4 votes
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Advantages/Disadvantages of Qeq over Drude polarizable model?

The three main polarization models are Qeq, Drude and induced dipole. The Qeq is a charge-polarization, while the other two are dipole-polarizations. The Drude and ID are essentially equivalent, and ...
Frank Jensen's user avatar
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3 votes

How to obtain imaginary frequency polarizability?

I dedicate this answer to Bob Le Roy and Jim Mitroy who passed away in August 2018 and August 2014 respectively. I was thinking about them a lot while writing this answer. Dynamic dipole ...
Nike Dattani - No Free Time's user avatar
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 ...
Tyberius's user avatar
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