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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The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2
TL;DR: To design a more reactive catalyst from edge exposed MoS2, one should focus on lowering the reaction barrier between the metal hydride and a proton from the hydronium in solution, supported by the agreement between the calculated barrier and the experimental turnover frequency.
Journal ArticleDOI
Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation
TL;DR: In this article, a hybrid density-functional method was proposed to predict transition state barriers with the same accuracy as CBS-APNO, and transition state barrier and enthalpies of reaction with smaller errors than B3LYP, BHandHLYP, and G2.
Journal ArticleDOI
On the necessity of f basis functions for bending frequencies
TL;DR: In this article, it was shown that the addition of a set of f-basis functions to the carbon atom changes the value of the SCF πg frequency by +45 cm−1, and the values of all correlated π g frequencies by more than +100 cm− 1.
Journal ArticleDOI
How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors
TL;DR: The most recent DFT method, PWB6K, is recommended for investigating larger pi hydrogen bonded systems, such as those that occur in molecular recognition, protein folding, and crystal packing.
Journal ArticleDOI
The role of the basis set: Assessing density functional theory
TL;DR: In this article, the dependency of the semi-empirical fits to a given basis set for a generalized gradient approximation and a hybrid functional is investigated, and the resulting functionals are then tested for other basis sets, evaluating their errors and transferability.
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.
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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.
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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.