Dipole Moments with MBD

Questions
#1

Hello, I am trying to calculate the dipole moment for some molecules and different functionals and I wanted to check if it’s possible to compute the contribution of the MBD on the dipole moment. But when I ran t

#2

I’m not aware of that functionality, does it exist in the libMBD library?
https://doi.org/10.1063/5.0170972
If so we can probably modify Q-Chem to print it out, if not then probably we cannot.

#3

Thanks for the answer. I checked the paper and indeed they have some properties beyond MBD energies such as:

  • Charge-density polarization
  • First-order Coulomb correction
  • Dielectric function
  • Order-by-order expansion of the energy in the dipole interaction.
    They mention this explicit on this part of the abstract: " Other MBD properties beyond energy and gradients can be calculated with libMBD, such as the charge-density
    polarization, first-order Coulomb correction, the dielectric function, or the order-by-order expansion of the energy in the dipole interaction."
    " The MBD wave function has been used to calculate two properties of interest, the polarization of the electron density due to vdW interactions, (eq 24) and also in Fig 6. So I think libMBD compute the dipole moment.
    But I maybe I don’t know if this is related to the dipole moments implemented on qchem. Thanks again for the attention.
#4

Thanks for the answer. I checked the paper and indeed they have some properties beyond MBD energies such as:

  • Charge-density polarization
  • First-order Coulomb correction
  • Dielectric function
  • Order-by-order expansion of the energy in the dipole interaction.
    They mention this explicit on this part of the abstract: " Other MBD properties beyond energy and gradients can be calculated with libMBD, such as the charge-density
    polarization, first-order Coulomb correction, the dielectric function, or the order-by-order expansion of the energy in the dipole interaction."
    " The MBD wave function has been used to calculate two properties of interest, the polarization of the electron density due to vdW interactions, (eq 24) and also in Fig 6. So I think libMBD compute the dipole moment.
    But I maybe I don’t know if this is related to the dipole moments implemented on qchem. Thanks again for the attention.