Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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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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Improving platinum catalyst binding energy to graphene through nitrogen doping
TL;DR: In this paper, the binding energy between a single platinum atom and several nitrogen-doped carbon graphene structures was calculated and it was shown that the addition of nitrogen to the support can double the binding energies.
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Catalytic mechanisms of direct pyrrole synthesis via dehydrogenative coupling mediated by PNP-Ir or PNN-Ru pincer complexes: crucial role of proton-transfer shuttles in the PNP-Ir system
TL;DR: A DFT study to characterize the catalytic mechanism of the dehydrogenative coupling methodology to synthesize pyrroles from secondary alcohols and β-amino alcohols using PNP-Ir and PNN-Ru pincer complexes.
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An accurate density functional method for the study of magnetic properties: the PBE0 model
TL;DR: In this paper, the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange was analyzed.
Journal ArticleDOI
Ab Initio Quality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
TL;DR: In this article, a theoretical databank of transferable pseudoatoms for fast prediction of the electron densities and related electronic properties of proteins is described, based on common connectivity and bonding.
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A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces
John F. Stanton,Jürgen Gauss,Naoto Ishikawa,Naoto Ishikawa,Martin Head-Gordon,Martin Head-Gordon +5 more
TL;DR: In this article, the accuracy of geometries, vibrational frequencies and dipole moments of stationary points on excited state potential energy surfaces is assessed for three single reference excited state theories (configuration interaction, a perturbative doubles correlation correction to CIS, termed CIS(D), and equation-of-motion coupled cluster theory with single and double substitutions (EOM‐CCSD).
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.
Journal ArticleDOI
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.