Questions tagged [atoms-in-molecules]

Questions about QTAIM (Quantum Theory of Atoms in Molecules).

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Beginning in molecular simulation world

I want to do a simulation of an atom (type atom is not important) bouncing inside a spherical surface (the material of the surface is not important too) (i.e. starting from an initial velocity, the ...
eraldcoil's user avatar
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2 votes
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Antibonding, non-bonding or bonding hybridization [closed]

In case of CsSnI3 and CsGeI3 perovskites, the strong antibonding hybridization of Sn-s/Ge-s state with I-p state lies near to VBM of these materials. In this informative paper (P.No.13853, 14th line), ...
AbPhys's user avatar
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2 votes
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A cubic unit cell in DFT of volume 'V' has 'n' atoms in it, for an extended volume V' how many atoms would be there in the new volume?

We can also assume the lattice parameter of the cubic unit cell to be a and the that of the extended cell to be a', which means that V' = (a')^3 So is the number of atoms n' in the extended volume V' ...
Pranoy Ray's user avatar
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5 votes
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MOLPRO: is there an analogue of the Gaussian FCHK file?

With the Gaussian quantum chemistry program, I usually generate formatted checkpoint files (.fchk) that I then use to perform different atom-in-molecule analyses. I am currently facing the need of ...
wolfram's user avatar
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9 votes
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How to treat delocalized pi bonds in DFT

For a structure such benzene, the pi bonds between the carbon atoms are said to be de-localized. Therefore the electrons are expected to be exchanged in between individual C-C bonds. When dealing with ...
PBH's user avatar
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12 votes
2 answers

What software can be used to do QTAIM analysis?

I have a rather general question of what software packages exist to do Quantum Theory Atom in Molecule (QTAIM) analysis of periodic and non-periodic systems. Working with Gaussian I have previously ...
Tristan Maxson's user avatar
19 votes
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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 ...
Camps's user avatar
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15 votes
2 answers

Electron density arising from Slater determinant wave function

My textbook "Density Functional Theory of Atoms and Molecules" by Parr and Yang says that any N-representable density is derivable from a single determinantal wavefunction. A density $\rho$ ...
nougako's user avatar
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45 votes
10 answers

What are the types of charge analysis?

I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
DGKang's user avatar
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