Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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TLDR
In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
Citations
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An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
TL;DR: The current SCC-DFTB set is a suitable tool for future in-depth investigation of chemical processes occurring on the surfaces of TiO2 polymorphs as well as for other processes of physicochemical interest.
Journal ArticleDOI
On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density
TL;DR: In this paper, a fully analytical formulation is outlined for computing molecular magnetic susceptibilities and nuclear magnetic shieldings via a continuous change of origin of the electronic current density induced by an external magnetic field.
Journal ArticleDOI
The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database: The Computed Spectra
Charles W. Bauschlicher,C. Boersma,Alessandra Ricca,Alessandra Ricca,A. L. Mattioda,A. L. Mattioda,Jan Cami,Jan Cami,Jan Cami,Els Peeters,Els Peeters,Els Peeters,F. Sánchez de Armas,G. Puerta Saborido,D. M. Hudgins,Louis J. Allamandola +15 more
TL;DR: The Pahdb database as discussed by the authors contains over 800 polycyclic aromatic hydrocarbons (PAHs) spectra spanning 2-2000 μm (5000-5 cm-1).
Journal ArticleDOI
Calculations of rate constants for the three‐body recombination of H2 in the presence of H2
TL;DR: In this paper, a new global potential energy hypersurface for H2 + H2 is constructed and quasiclassical trajectory calculations performed using the resonance complex theory and energy transfer mechanism to estimate the rate of three body recombination over the temperature range 100 to 5000 K.
Journal ArticleDOI
Atomic orbital basis sets
TL;DR: A number of hierarchical basis sets have been proposed over the last two decades, and they have enabled systematic approaches to assess and control the errors due to incomplete basis sets as mentioned in this paper, and compare the compositions of eight families of basis sets available in several different qualities and for a reasonable number of elements in the periodic table.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.