Journal ArticleDOI
Ab initio calculations of molecules with efficient GTO basis sets
TLDR
In this article, the authors show that near HF energies can be obtained with small GTO basis sets and optimized functions in the centers of chemical bonds, while energy differences, force constants and charge distributions remain unchanged, if the number of gaussian functions representing the cusp at the nuclei is reduced drastically.About:
This article is published in Chemical Physics Letters.The article was published on 1971-12-15. It has received 18 citations till now. The article focuses on the topics: Ab initio quantum chemistry methods.read more
Citations
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Theoretical investigation of the cyclic conformer of ozone
TL;DR: In this paper, the cyclic conformer of ozone was found to lie 16 kcal/mole above the preferred (open-chain) form of this substance, and the possible experimental significance of such a relatively stable ring conformer was assessed.
Journal ArticleDOI
AB initio calculation of vertical transition energies of the C2H2 molecule
TL;DR: In this paper, various ab initio SCF and Cl treatments are reported for the acetylene molecule in ground and excited states at its fixed linear equilibrium geometry, and the results speak in favor of the former analysis of the vacuum UV absorption spectra of C 2 H 2 given by Wilkinson according to which above the XC state an allowed transition to a linear upper state (XD) and two allowed transitions with broad bands (XE and XF) to non-linear upper states are present.
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Comparison of various CI treatments for the description of potential curves for the lowest three states of O2
TL;DR: In this paper, various ab initio CI treatments are reported for the 3 Σ − g, 1 Δ g and 1 Σ + g states of O 2 with particular emphasis on the agreement obtained between calculated and experimental results for binding energies and bond distances of these species and also for transition energies between them.
Journal ArticleDOI
Optimum atomic orbitals for molecular calculations A review
F.R. Burden,R.M. Wilson +1 more
TL;DR: In this paper, the Hartree-Fock framework is used for the calculation of atomic structure and the methods of using the information gained from this work in molecular calculations, but no topic is considered in full depth and only selected examples from the literature are used to illustrate the main points.
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Experimental Versus Theoretical Electron Densities. Small Molecules, Large Molecules, and Salts
Martin Breitenstein,Helmut Dannöhl,Hermann Meyer,Armin Schweig,Rolf Seeger,Ute Seeger,Werner Zittlal +6 more
TL;DR: In this article, the 4-31G + BF (bond functions) basis set for electron deformation densities of small molecules is used for comparison with all available experimental data.
References
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Journal ArticleDOI
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
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Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.
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Electronic Structure of Diatomic Molecules. VII.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the Second‐Row Hydrides, AH
Paul E. Cade,Winifred M. Huo +1 more
TL;DR: In this article, Hartree-Fock wavefunctions are presented for the NaH(X1Σ+), MgH (X2Σ+) and AlH(AlH+), SiH(H2Πr), PH(X3Σ−), SH(X 2Πi), and HCl(X 1 Σ+) molecules.
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Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First‐Row Atoms and Ethylene
TL;DR: In this paper, the first row atoms are determined by a self-consistent field minimization of atomic energies, which is achieved by defining origins for the basis functions at points in space determined by the symmetry of the orbital to be expanded.
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Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example
TL;DR: In this article, the Kimball-Neumark spherical Gaussian orbital model is extended to apply to the singlet ground states of the general molecule with localized orbitals and the results are discussed in detail.