Abstract
Abstract A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N 2 has been used in a detailed configuration‐interaction calculation. Second‐order perturbation theory overestimated the correlation energy by 23–50% depending on how H 0 was chosen. Pair‐pair interaction affects the correlation energy by about 20% while quadruple excitations have an 8% effect.
Keywords
GaussianConfiguration interactionInteraction energyPerturbation theory (quantum mechanics)CorrelationElectronic correlationPerturbation (astronomy)MoleculeFull configuration interactionBasis setBasis (linear algebra)Statistical physicsEnergy (signal processing)ChemistryPhysicsAtomic physicsMolecular physicsComputational chemistryQuantum mechanicsMathematicsGeometry
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Publication Info
- Year
- 1974
- Type
- article
- Volume
- 8
- Issue
- 1
- Pages
- 61-72
- Citations
- 2877
- Access
- Closed
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Cite This
Stephen R. Langhoff,
Ernest R. Davidson
(1974).
Configuration interaction calculations on the nitrogen molecule.
International Journal of Quantum Chemistry
, 8
(1)
, 61-72.
https://doi.org/10.1002/qua.560080106
Identifiers
- DOI
- 10.1002/qua.560080106