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Questions tagged [dipole]

Questions about dipoles or dipole moments

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14 votes
1 answer
972 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 ...
Aswin Alex's user avatar
12 votes
1 answer
801 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 ...
Roman's user avatar
  • 2,373
12 votes
1 answer
996 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 ...
Bri's user avatar
  • 341
11 votes
2 answers
1k 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: ...
aerospace's user avatar
  • 193
11 votes
1 answer
759 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 &...
NTS's user avatar
  • 759
11 votes
1 answer
1k 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 ...
user avatar
11 votes
1 answer
202 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 (...
Bo Peng's user avatar
  • 675
9 votes
2 answers
2k views

Different types of transition dipole moment in ORCA output

In the ORCA output for a TD-DFT calculation, there are two types of spectra printed. One is called "transition electric dipole moment" and "transition velocty dipole moment". ...
S R Maiti's user avatar
  • 7,011
9 votes
1 answer
272 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 ...
Ant's user avatar
  • 201
9 votes
1 answer
177 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 ...
Ken's user avatar
  • 91
9 votes
1 answer
339 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." ...
NTS's user avatar
  • 759
6 votes
1 answer
1k 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&...
Cody Aldaz's user avatar
  • 8,017
6 votes
0 answers
98 views

Transition dipole moment derivative TURBOMOLE [closed]

I am trying to calculate transition dipole moment derivatives using Turbomole 7.3. For some reason, and although I think I included the neccessary keywords to perform such a calculation, they are not ...
Paul Logan's user avatar
5 votes
2 answers
641 views

ORCA: Dipole moment of LiH from SP calculation

I calculate LiH with ORCA ...
Sergio's user avatar
  • 357
5 votes
1 answer
267 views

How is the dipole moment defined in Gaussian?

I wonder if the origin of the permanent dipole moment calculated by Gaussian (16) is always the center of mass (0,0,0 if "Nosymm is used)? For the neutral molecule it does not matter, but I am ...
EvGeniy's user avatar
  • 371
5 votes
1 answer
2k views

When should I use dipole correction?

I am trying to understand the function of dipole correction in DFT. I find that there are two examples related to this topic on the VASP wiki. The first case is about CO on Ni 111 surface The input ...
Jack's user avatar
  • 2,057
3 votes
0 answers
18 views

Spontaneous Polarization on a n-doped system ( ABO3 perovskite ) in VASP

I am trying to perform a spontaneous polarization calculation on a n-doped ABO3 system using the berry phase approach in VASP. I use a 3x3x3 supercell and I am trying to follow the same way we ...
Darin Joseph's user avatar
2 votes
0 answers
49 views

How to calculate the polarization caused by doping induced lattice distortion? [closed]

In this paper "Lattice distortion induced internal electric field in TiO2 photoelectrode for efficient charge separation and transfer", the authors calculated the polarization of anatase ...
meTchaikovsky's user avatar
2 votes
0 answers
29 views

how do you model a dipole which absorbs radiation and then emits it , in COMSOL [closed]

I want to model an oscillating dipole in a 2.45 refractive indexed material. The dipole should absorb waves of frequency 80-100 THz and oscillate and then emits the radiation. Or in other words the ...
Subham's user avatar
  • 111
2 votes
0 answers
108 views

Calculating strain field. Need idea on how to do that [closed]

Recently I am learning VASP. I am trying to see different properties of two-level system (TLS). For example, checking amorphous silicon as a test case (along with it's vacancy structures as well). ...
Sak's user avatar
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