Journal ArticleDOI
Well-tempered Gaussian basis sets for the calculation of matrix Hartree-Fock wavefunctions
TLDR
In this article, a Gaussian basis set leading to wave functions with atomic total energies within 1 m E h of the Hartree-Fock values was prepared using the well-tempered formula for atoms Ga through Rn.About:
This article is published in Chemical Physics Letters.The article was published on 1993-09-10. It has received 256 citations till now. The article focuses on the topics: Matrix (mathematics) & Hartree–Fock method.read more
Citations
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Journal ArticleDOI
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.
TL;DR: A family of segmented all-electron relativistically contracted (SARC) basis sets for the elements Hf-Hg is constructed for use in conjunction with the Douglas-Kroll-Hess (DKH) and zeroth-order regular approximation (ZORA) scalar relativistic Hamiltonians.
Journal ArticleDOI
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
TL;DR: In this article, a correlation consistent-like basis set for the post-d group 13-15 elements (Ga-As, In-Sb, Tl-Bi) employing accurate, small-core relativistic pseudopotentials was developed.
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Automatic Generation of Auxiliary Basis Sets
TL;DR: A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use with the resolution of the identity (RI) approximation, starting from a given orbital basis set (OBS).
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All-Electron Scalar Relativistic Basis Sets for the Lanthanides.
TL;DR: Despite their compact size, the SARC basis sets demonstrate consistent, efficient, and reliable performance and will be especially useful in calculations of molecular properties that require explicit treatment of the core electrons.
Journal ArticleDOI
Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study.
TL;DR: Geometry optimizations using all-electron density functional theory with scalar relativistic corrections at the second-order Douglas-Kroll-Hess and zeroth-order regular approximation (ZORA) levels result in excellent agreement with the experimentally determined structures and electronic spectra.
References
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Journal ArticleDOI
Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives
TL;DR: In this paper, a simple procedure is given for finding expansions of atomic self-consistent field orbitals in terms of Gaussian primitives to arbitrarily high accuracy, and the method furthermore opens the first avenue so far for approaching complete basis sets through systematic sequences of atomic orbitals.
Book
Modern Techniques in Computational Chemistry: MOTECC™ -89
TL;DR: The MOTECC-89 project as mentioned in this paper was the first attempt at a large scale scientific computing department at IBM Research Laboratory in San Jose, California, where the main tasks were not related to chemistry, physics, statistical mechanics or fluid dynamics.
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Even‐tempered atomic orbitals. II. Atomic SCF wavefunctions in terms of even‐tempered exponential bases
TL;DR: In this article, the Hartree-Fock limit was examined as a function of the basis size, and the restrictions which distinguish even-tempered bases from the usual Slater-type bases, and enhance their utility, were found to have no deleterious effect on the performance of obtainable results.
Journal ArticleDOI
Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals
Richard L. Martin,P. Jeffrey Hay +1 more
TL;DR: In this paper, the relativistic corrections from perturbation theory were used to stabilize the first and second transition series but depart substantially for the third and fourth transition series, respectively.