Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

István Mayer1, Imre Bakó1

  • 1Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences , P. O. Box 286, H-1519 Budapest, Hungary.

Related Concept Videos

The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
30.5K
Coulomb's Law and The Principle of Superposition01:15

Coulomb's Law and The Principle of Superposition

Coulomb's Law describes the force experienced by two point charges under each other's presence. But what if there are more than two charges? For example, if there is a third charge, does it experience a force that is a simple combination of the individual forces due to the first two charges? Can it be described mathematically?
The Principle of Superposition answers the question. Yes, Coulomb's Law applies to each pair of charges, and the net force on each charge is the vector sum of...
11.7K
Method of Superposition01:20

Method of Superposition

The method of superposition is a crucial technique in structural engineering, used to analyze the effect of multiple loads on beams. This approach involves calculating the deflection and slope for each load on a beam separately, and then summing these effects to determine the overall impact. It is applicable only when the beam material remains within its elastic limit, ensuring that deformations are linearly elastic.
When applying the method of superposition, each type of load—whether...
2.0K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
49.8K
Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
2.5K
Energy Bands in Solids01:01

Energy Bands in Solids

Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
2.2K