# Tag Info

### 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 ...
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### 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 ...
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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. ...
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### 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 "...
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### 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 ...
• 3,584
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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 $\vec{E}=0$...
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### Interfacing MRCC with CFOUR for dynamic polarizability

I have got your calculation successfully completed: ...
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 ...
Accepted

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 ...
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