Questions tagged [dipole]
Questions about dipoles or dipole moments
22
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Placing an atom along the line of the dipole moment of another molecule in ASE/GPAW
I have a solvent molecule, ethylene carbonate (EC), that I have calculated the dipole moment of. I want to place a Na atom at an appropriate distance from EC along the line of the dipole moment (in ...
- 3,959
5
votes
1
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Calculation of dipole moment from gaussian
I am trying to calculate the dipole moment of water molecule using Gaussian16. The problem I face is the use of Density=Current keyword in the route section. Here is the input file and output file ...
- 679
3
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0
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27
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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 ...
5
votes
1
answer
380
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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 ...
- 15.7k
2
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0
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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 ...
- 187
2
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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 ...
- 111
2
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0
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113
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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). ...
- 691
5
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2
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724
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9
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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".
...
- 15.7k
11
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1
answer
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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 (...
- 2,719
6
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0
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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 ...
- 987
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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 ...
- 11.4k
11
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2
answers
1k
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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:
...
- 15.7k
9
votes
1
answer
370
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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." ...
- 15.7k
6
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1
answer
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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&...
11
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1
answer
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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 ...
- 161
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1
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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?
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 &...
- 20k
14
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1
answer
1k
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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 ...
9
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1
answer
275
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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 ...
12
votes
1
answer
857
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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 ...
- 2,383
9
votes
1
answer
197
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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 ...
- 2,422
12
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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 ...