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Messages - lohy

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1
General Questions and Answers / Re: Orbital coefficients
« on: May 13, 2024, 08:38 »
Wonderful thank you!  - you had a great idea 10 years ago  :)

Just to be sure, the script "only" needs the configuration and the energy state of the molecule I am interested in? and then I can choose which atoms I want to project on? where you have e.g. 0, can I then have a list or do I need to have a line for each atom in the molecule?

2
Thank you for getting back to me. :-)
Say we have a C-O molecule. I define the orbital coefficient as how much the atomic orbitals of C is contributing to the molecular orbital(MO) - at e.g. the HOMO of the molecule. This I wanted to use to compare the HOMO of the molecule at different electric fields.

I also tried to use the 1D projector to compare the MOs(eigenstates), but got a bit suspicious about the unit (psi Å^-1.5).  Maybe you can clarify this?

I hope this makes sense.

3
General Questions and Answers / Orbital coefficients
« on: May 2, 2024, 13:14 »
Hi,

Is it possible somehow to get the orbital coefficients out when calculating the eigenstates of a molecule?

I cannot find anywhere in the documentation that mentions this, so it might be that you call it something else.

thank you in advance,

Louise

4
General Questions and Answers / Dipole moment calculation
« on: August 29, 2022, 13:25 »
Hi,
I am trying to understand how to calculate the dipole moment of a molecule (or a junction).

I have used the two exact script that you put on the manuel for the electron density. https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html   nh3_density.py and nh3_density_multipoles.py

Everything is running, my problem is the results.  I get the result shown below. I am aware that the dipole is a vector and that the length of the vector should be the dipole moment. But both the unit and the size of the dipole moment does not make sense. Could you help me understand how this works?
Why is it Bohr**4*e when the unit is e*bohr? (for the dipole)
And when I convert the length of the vector to Debye (1 Debye = 0.39 e*bohr) the dipole moment is no where near comparable with results from e.g. Gaussain. 

Thanks in advance.

----------------------------------------- output from nh3_density_multipoles.py ---------------------------------------------------
center of mass (bohr)  =  [ 10.56827806   9.91727343   9.60194572] Bohr
monopole   (e)         =  8.00000122768 Bohr**3*e
dipole     (e*bohr)    =  [-9.02093396e-16 -2.84059249e-14 -1.58800480e-14] Bohr**4*e
quadropole (e*bohr**2) =  [[ 1.88237189e+01 -8.12198595e-06 -1.01224738e-05]
 [-8.12198595e-06  1.88237184e+01  7.58701761e-05]
 [-1.01224738e-05  7.58701761e-05  1.61672803e+01]] Bohr**5*e


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