Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions
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- Type
- article
- Published
- 1981-08-15
- Cited by
- 350
- References
- 35
- OpenAlex
- https://openalex.org/W2078949482
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:97521252
Keywords
Extrapolation, Atomic orbital, Configuration interaction, Wave function, Chemistry
References
- Methods of Electronic Structure Theory
- Approximate fourth-order perturbation theory of the electron correlation energy
- Methods in Computational Physics
- Ab initio studies on the singlet–triplet splitting of methylene (CH2)
- The Energy of Interaction between Two Hydrogen Atoms
- Improved Theoretical Ground‐State Energy of the Hydrogen Molecule
- The pairwise correlated generalized valence bond model of electronic structure. IV. Low lying S states of two‐electron atoms and ions
- Natural Expansion of Exact Wavefunctions. II. The Hydrogen‐Molecule Ground State
- Importance of Angular Correlations between Atomic Electrons
- Correlation Energy of the Neon Atom
- 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
- ATOMIC MULTICONFIGURATION SELF-CONSISTENT-FIELD WAVEFUNCTIONS.
- Piecewise polynomial electronic wavefunctions
- Correlation energy of the neon atom
- Configuration-interaction study of atoms. I. Correlation energies of B, C, N, O, F, and Ne
- The pairwise correlated generalized valence bond model of electronic structure. II. A simple physical model for electron correlation
- Generalized brillouin theorem for multiconfigurational SCF theories
- Configuration interaction in orbital theories
- On the contribution of higher-order excitations to correlation energies: The ground state of the water molecule
- Piecewise polynomial basis functions for configuration interaction and many-body perturbation theory calculations. The radial limit of helium
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- Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.
- W1cep Theory For Computational Thermochemistry
- Theoretical predictions of Group 13 hydrides
- A bottom-up physical approach from small peptides to proteins. Methods and ab initio potentials
- Computational and Spectroscopic Study of Boronate Ester Condensations and their Derivatives
- Low energy hydrogenation products of extended pi systems CnH2x: a density functional theory search strategy, benchmarked against CCSD(T), and applied to C60.
- Measurement of the rotational distribution for the OD product from the reaction ND3++D2O→ND4++OD under translationally thermal conditions
- Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP method
- Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split‐valence basis sets
- Basis set convergence of correlated calculations on He, H2, and He2
- Structure and energetics of CF3Cl−, CF3Br−, and CF3I− radical anions
- Vibrational Excitation of Both Products of the Reaction of CN Radicals with Acetone in Solution
- Effects of an acid–alkaline environment on the reactivity of 5-carboxycytosine with hydroxyl radicals
- Distortion–interaction analysis along the reaction pathway to reveal the reactivity of the Alder-ene reaction of enes
- Ultraviolet photodissociation action spectroscopy of gas-phase protonated quinoline and isoquinoline cations.
- CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve
- Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
- Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr2 van der Waals dimers
- CH and Chalogen bond dissociation energies for fluorinated and chlorinated methane evaluated with hybrid B3LYP density functional theory methods and their comparison with experimental data and the CBS-Q ab initio computational approach
- A theoretical analysis of the acid–base equilibria of hydroxylamine in aqueous solution
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