Abstract
The quadratic configuration interaction calculation in the Gaussian-2 second-order Mo/ller–Plesset perturbation theory approach, G2(MP2), is replaced by a coupled-cluster (CC) singles and doubles calculation including a perturbational estimate of the triples excitations. In addition, the self-consistent-field (SCF) and MP2 geometry optimizations and SCF frequency calculation in the G2(MP2) approach are replaced by a density functional theory geometry optimization and frequency calculation [using the Becke three parameter hybrid functional with the Lee–Yang–Parr non-local correlation functional (B3LYP)] in the proposed G2(B3LYP/MP2/CC) approach. This simplification does not affect the average absolute deviation from experiment, but decreases the maximum error compared with the G2(MP2) approach. The G2(B3LYP/MP2/CC) atomization energies are compared with those obtained using the B3LYP approach, and the G2(B3LYP/MP2/CC) model is found to be more reliable, even if the B3LYP calculations are performed using a large basis set.
Keywords
GaussianPerturbation theory (quantum mechanics)Density functional theoryBasis setHybrid functionalQuadratic equationCoupled clusterPhysicsAbsolute deviationPerturbation (astronomy)Computational chemistryAtomic physicsStatistical physicsMathematicsChemistryQuantum mechanicsMoleculeGeometryStatistics
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 103
- Issue
- 5
- Pages
- 1788-1791
- Citations
- 438
- Access
- Closed
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Cite This
Charles W. Bauschlicher,
Harry Partridge
(1995).
A modification of the Gaussian-2 approach using density functional theory.
The Journal of Chemical Physics
, 103
(5)
, 1788-1791.
https://doi.org/10.1063/1.469752
Identifiers
- DOI
- 10.1063/1.469752