Abstract
The full coupled-cluster model (CCSDT) single, double, and triple excitation method defined by the wave function exp(T1+T2+T3)‖Φ0〉 is formulated and computationally implemented for the first time. Explicit computational equations are presented. The method is applied to numerous examples including BH, FH, C2H2, CO, Ne, F−, and H2O to assess its applicability to the correlation problem. Results from CCSDT agree with full CI, to an average error of less than 1 kcal/mol even for difficult bond breaking examples. A series of results for various approximate, but computationally more efficient versions of the full CCSDT model are also studied and shown to give results in excellent agreement with CCSDT. Additional comparisons with fifth-order MBPT are reported.
Keywords
Coupled clusterPhysicsWave functionExcitationFunction (biology)Order (exchange)Statistical physicsQuantum mechanicsMolecule
Affiliated Institutions
Related Publications
Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2
Methods of efficiently optimizing the orbitals of generalized valence bond (GVB) wavefunctions are discussed and applied to LiH, BH, H3, H2O, C6H6, and O2. The strong orthogonal...
<i>Ab Initio</i> Effective Potentials for Use in Molecular Calculations
We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
In order to calculate the average value of a physical quantity containing also many-particle interactions in a system of $N$ antisymmetric particles, a set of generalized densit...
Projector augmented-wave method
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...
Efficient and accurate expansion methods for molecules in local density models
The effects of truncation of the effective Hamiltonian of local density theory through shape approximations to the molecular charge density are examined. A self-consistent multi...
Publication Info
- Year
- 1987
- Type
- article
- Volume
- 86
- Issue
- 12
- Pages
- 7041-7050
- Citations
- 1322
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1322
OpenAlex
Cite This
Jozef Noga,
Rodney J. Bartlett
(1987).
The full CCSDT model for molecular electronic structure.
The Journal of Chemical Physics
, 86
(12)
, 7041-7050.
https://doi.org/10.1063/1.452353
Identifiers
- DOI
- 10.1063/1.452353