Questions tagged [dipole]

Questions about dipoles or dipole moments

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14
votes
1answer
545 views

GUI for DFT calculations

I am a beginner in DFT. Can someone suggest a good DFT software with a GUI for simulating dipole moments and optical absorption spectra in an organic crystal? I have tried the Burai GUI of Quantum ...
12
votes
1answer
205 views

Analyzing MD trajectory: molecule orientation

I'm running a MD simulation (in Gromacs) of dye molecules incorporated into polymer to determine how that system responds to external electric field. There are two order parameters that are used to ...
11
votes
1answer
274 views

What units are used in Gaussian 16 for dipole derivatives output?

I ran a frequency analysis employing Gaussian 16 on MP2/6-31+G(d,p) level of theory with the keyword iop(7/33=1) in order to have access to dipole derivatives with ...
11
votes
1answer
347 views

How do you calculate the change in dipole moment from ground to first excited state using ORCA?

How do you calculate the change in dipole moment from the ground to first excited state using ORCA? I have done DFT to get the dipole moment at the ground state and TDDFT of this neutral molecule. How ...
10
votes
1answer
210 views

What is the right way to calculate <A><A>?

We asked a similar question somewhere else and someone advised trying here instead. How should we calculate $\langle A\rangle \langle A\rangle$ from data on dipole moments? It is a term in an ...
9
votes
1answer
326 views

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?

I'm trying to calculate dipole moments from Wannier centers for the first time and there are basics I don't understand and can't figure out from online resources. The software I'm using has a simple &...
9
votes
1answer
69 views

Are electron dipolar spin-spin interactions included in DFT calculations?

I am studying point defects in hBN using Quantum ESPRESSO. It is not clear if electron spin-spin interactions are typically/can be included in DFT calculations. I understand that spin-orbit ...
9
votes
1answer
119 views

What is a "charged system" in this specific context?

I'm doing a polarization calculation for the first time. To specify one of the input parameters (the "reference point") correctly, I have to figure out if my system is "charged." ...
9
votes
0answers
52 views

Methods to determine the vacuum level in 2D compounds in the presence of dipoles

When 2D compounds have a dipole, the potential distribution becomes linear (the left panel of the figure). After considering the dipole correction, the potential has two plateau regions in the vacuum (...
8
votes
2answers
204 views

Calculating the excited state dipole moment

I am trying to calculate the dipole moment of an excited state, using "Gaussian" software. My input commands were: ...
6
votes
1answer
60 views

What is the polarization catastrophe?

I heard about the polarization catastrophe in a talk about polarizable force fields. The speaker talked about how the dipole induction is damped at short range to avoid the “polarization catastrophe&...