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The interdependence and optimization of Gaussian function representations for the fluorine atom
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In this paper, three different series of Gaussian basis sets of different dimensions were optimized for the fluorine atom by the method of conjugate gradients, and the relation between the optima of different basis spaces and the predictability of optimum basis sets was investigated.Abstract:
Three different series of Gaussian basis sets of different dimensions were optimized for the fluorine atom. The basis sets were chosen from a series of function spaces of increasing dimension and each set was subsequently optimized by the method of conjugate gradients. The interdependence of optimum s and p type basis functions and the effects of cross representations were analyzed. The relation between the optima of different basis spaces and the predictability of optimum basis sets were investigated. The ratios of the orbital exponents showed systematic variations when the dimension of the basis space was extended.read more
Citations
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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.
Journal ArticleDOI
Energy-optimized GTO basis sets for LCAO calculations. A gradient approach
Knut Faegri,Jan Almlöf +1 more
TL;DR: In this article, the use of gradient techniques for the development of energy-optimized basis sets has been investigated, and the region where the energy surface is approximately quadratic with a positive definite Hessian is found to be very small for large basis sets.
Journal ArticleDOI
Uniform quality Gaussian basis sets
TL;DR: In this article, a direct optimization technique was applied to determine uniformly balanced, optimum (4s2p), (6s3p, (8s4p), and (10s5p) Gaussian basis sets for the first row atoms.
Journal ArticleDOI
Kinetically Inert Bispidol-Based Cu(II) Chelate for Potential Application to 64/67Cu Nuclear Medicine and Diagnosis
TL;DR: Interestingly, addition of Zn(II) ions on ligand L1 induces a metal-mediated selective hydrolysis of the ethyl esters, which was not observed upon addition of other cations such as Na(+, Mg(+), and Ca(2+).
Journal ArticleDOI
New Bisaqua Picolinate-Based Gadolinium Complexes as MRI Contrast Agents with Substantial High-Field Relaxivities
TL;DR: Two new tripodal heptadentate ligands, H4dpaba (N,N'-bis[(6-carboxypyridin-2-yl)methyl]aspartic acid) and H3mpatcn (1,4-bis(methoxycarbonyl)-7-[(6carboxymyl 2-pyridinecarboxylic acid), which bear one or two picolinate pendant arms, have been synthesised as discussed by the authors.
References
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Journal ArticleDOI
A Rapidly Convergent Descent Method for Minimization
Roger Fletcher,M. J. D. Powell +1 more
TL;DR: A number of theorems are proved to show that it always converges and that it converges rapidly, and this method has been used to solve a system of one hundred non-linear simultaneous equations.
Journal ArticleDOI
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
Optimized Gaussian Basis SCF Wavefunctions for First‐Row Atoms
TL;DR: In this article, the optimum Gaussian-type function bases for self-consistent field calculations are reported for B, C, N, O, and F, with from two to eight s functions and from one to four p functions.
Journal ArticleDOI
Even‐tempered atomic orbitals. V. SCF calculations of trialkali ions with pseudoscaled, nonorthogonal AO bases
TL;DR: In this article, self-consistent field calculations for the triatomic alkali ions H3+, Na2H+, LiH2+, NaH2+ and LiNa2+ were performed using pseudoscaled even-tempered contracted Gaussian atomic orbitals.
Journal ArticleDOI
Even‐tempered atomic orbitals. IV. Atomic orbital bases with pseudoscaling capability for molecular calculations
TL;DR: In this paper, even-tempered Gaussian primitives are used as a reduced basis of contracted functions to simulate pseudoscaling of the atomic orbital bases. But the efficiency of the method is not discussed.
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