Questions tagged [multiwfn]
Questions about the Multiwfn software.
6
questions
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What are alpha and beta electrons?
Question
The mwfn filetype includes fields for alpha and beta electrons/orbitals/density matrices.
What is the definition of alpha and beta electrons; what distinguishes them?
For future research, ...
- 153
5
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2
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How to use Multiwfn software (for charge density and ELF analysis)?
I am interested to learn the use of multifwn software. I have windows OS.
Mostly I am interested to see the charge density and ELF, particularly in non-atomic locations. Can anyone guide me, starting ...
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8
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1
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How to extract transition density cube from .fch file in Gaussian?
I have been trying to extract the transition density cube of a simple molecule, $\ce{H_2O}$. I did a regular geometry optimization and then TD-DFT calculation with a keyword ...
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11
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0
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Should augmented basis be used for Hirshfeld charges? [closed]
I'm calculating condensed Fukui functions to explain the reactivity of my molecules.
The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get ...
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10
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2
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How do you generate 3D electron density from fchk file without the Gaussian software?
I'm trying to reproduce some results from a paper with fchk output files containing DFT calculations. The paper details how to produce the 3D electron density using Gaussian software, but since I don'...
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19
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Interpreting electron localization function (ELF) results
Studying the interaction of a boron-nitride nanostructure with lead, we calculated the wave function using Gaussian software (single point energy with basis-set mix 6-311G++/lanl2dz and hseh1pbe ...
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