A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
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- Type
- article
- Published
- 1999-01-29
- Cited by
- 2,260
- References
- 24
- OpenAlex
- https://openalex.org/W2086505034
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:98225321
Keywords
Basis set, Basis (linear algebra), Set (abstract data type), Density functional theory, Reliability (semiconductor)
References
- Theoretical study of the thermochemistry of fluorosilanes (SiFn and SiHnFm) compounds and hexafluorodisilane
- Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry
- A remarkable large effect of spin contamination on calculated vibrational frequencies
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
- A complete basis set model chemistry. IV. An improved atomic pair natural orbital method
- A New Mixing of Hartree-Fock and Local Density-Functional Theories
- An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure
- A complete basis set model chemistry. V. Extensions to six or more heavy atoms
- A modification of the Gaussian‐2 approach using density functional theory
- Gaussian-2 theory for molecular energies of first- and second-row compounds
- Comment on “Assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108, 692 (1998)]
- Gaussian-3 (G3) theory for molecules containing first and second-row atoms
- Gaussian-2 theory using reduced Moller--Plesset orders
- Adiabatic Theory of Chemical Reactions
- Transition states for chemical reactions I. Geometry and classical barrier height
- A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
- PCI-X, a parametrized correlation method containing a single adjustable parameter X
- MODIFICATION OF THE GAUSSIAN-2 THEORETICAL MODEL : THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIES
- Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions
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