Abstract
Abstract This paper serves two purposes. The first is to describe an implementation of the coupled cluster theory with double substitutions ( CCD ) previously developed by Cizek. The second is to apply this method and closely related fourth‐order perturbation methods to some simple molecules and reaction potential surfaces. These studies show that CCD theory gives results close to those of a Møller‐Plesset perturbation treatment to fourth order in the space of double and quadruple substitutions MP 4(DQ). Addition of contributions from single substitutions at fourth order makes little change in predicted relative energies. Preliminary results on the potential surfaces for 1,2‐hydrogen shifts in C 2 H 2 , HCN, CH 2 O, and N 2 H 2 are discussed and compared with previous studies.
Keywords
Coupled clusterPerturbation theory (quantum mechanics)Simple (philosophy)Electronic correlationChemistryComputational chemistryPerturbation (astronomy)Space (punctuation)Cluster (spacecraft)MoleculeStatistical physicsPhysicsQuantum mechanicsComputer science
Affiliated Institutions
Related Publications
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
We describe several improvements to the reaction field model for the ab initio determination of solvation effects. First, the simple spherical cavity model is expanded to includ...
Exchange-correlation potential with correct asymptotic behavior
In this work we analyze the properties of the exchange-correlation potential in the Kohn-Sham form of density-functional theory, which leads to requirements for approximate pote...
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
We present analytical expressions for the first and second energy derivatives of our recently proposed generalized conductorlike screening model (GCOSMO) for free energy of solv...
Effective One-Electron Potential in the Kohn—Sham Molecular Orbital Theory
Density functional theory has received great interest mostly because of the accurate bonding energies and related properties (geometries, force constants) it provides. However, ...
Magnetic Effects and the Hartree-Fock Equation
The Hartree-Fock equations state that each electron in an atom or molecular system should move in a different potential. In some cases, particularly magnetic cases, this leads t...
Publication Info
- Year
- 1978
- Type
- article
- Volume
- 14
- Issue
- 5
- Pages
- 545-560
- Citations
- 1045
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1045
OpenAlex
Cite This
John A. Pople,
R. Krishnan,
H. Bernhard Schlegel
et al.
(1978).
Electron correlation theories and their application to the study of simple reaction potential surfaces.
International Journal of Quantum Chemistry
, 14
(5)
, 545-560.
https://doi.org/10.1002/qua.560140503
Identifiers
- DOI
- 10.1002/qua.560140503