Journal ArticleDOI
The choice of Gaussian basis sets for molecular electronic structure calculations
Reinhart Ahlrichs,Peter R. Taylor +1 more
- Vol. 78, pp 315-324
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In this article, the choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments on the SCF and Cl level for the LCAO-MO method.Abstract:
The choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments on the SCF and Cl level. This article is organized in the following sections : I. Introduction, II. Mathematical foundation of the LCAO-MO method, III. Basis sets of first and second row atoms in SCF calculations, IV. Transition metals, V. Beyond-Hartree-Fock calculations, VI. Summary.Detailed proposals are made for the choice of basis sets at various levels of computational expense.read more
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Journal ArticleDOI
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
TL;DR: In this article, various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.
Journal ArticleDOI
Basis set exchange: a community database for computational sciences.
Karen Schuchardt,Brett T. Didier,Todd O. Elsethagen,Lisong Sun,Vidhya Gurumoorthi,Jared M. Chase,Jun Li,Theresa L. Windus +7 more
TL;DR: The Basis Set Exchange (BSE) is described, a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities.
Journal ArticleDOI
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
Jan Almlöf,Peter R. Taylor +1 more
TL;DR: In this paper, a general contraction scheme for Gaussian basis sets is presented, where the contraction coefficients are defined by the natural orbitals obtained from an atomic configuration interaction calculation, which provides an excellent basis for molecular electronic structure calculations, and large primitive sets can be contracted to only a few functions without significant loss in either the SCF or correlation energy.
Journal ArticleDOI
The heat of formation of NCO
Allan L. L. East,Wesley D. Allen +1 more
TL;DR: In this paper, five independent reactions were investigated to establish a consistent value for ΔHf,0○(NCO): (a) HNCO(X 1A’)→H++NCO−, (c) N(4S)+CO→NCO-2Π), (d) HCN+O(3P)→HC(2S)+NCO[2S]-NCO
Journal ArticleDOI
Theoretical studies of the first- and second-row transition-metal methyls and their positive ions
TL;DR: In this paper, the metal-carbon bond-dissociation energies (D0) and geometries for the first and second-row transition-metal methyl neutrals and positive ions are determined.
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