Questions tagged [atoms-in-molecules]

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

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11
votes
0answers
232 views

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 ...
12
votes
2answers
465 views

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 ...
15
votes
2answers
291 views

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 $\rho$ ...
31
votes
10answers
2k views

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 ...