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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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Rationally constructing of a novel composite photocatalyst with multi charge transfer channels for highly efficient sulfamethoxazole elimination: Mechanism, degradation pathway and DFT calculation
TL;DR: In this article, a novel La2Ti2O7/g-C3N4/AgI photocatalyst is constructed via a facile electrostatic self-assembly plus selective deposition-precipitation method.
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Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters
TL;DR: In this paper, the authors determined the equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers using single and double excitation coupled cluster (CCSD) and complete active space self-consistent field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets.
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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules.
TL;DR: The level of ab initio theory necessary to produce reliable values for linear and nonlinear optical properties is investigated, with emphasis on the vibrational contributions that are known to be important or potentially important.
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Mechanism for the Gas-Phase Reaction between Formaldehyde and Hydroperoxyl Radical. A Theoretical Study
TL;DR: A high-level theoretical study on the gas-phase reaction between formaldehyde and hydroperoxyl radical carried out using the DFT-B3LYP, QCISD, and CCSD(T) theoretical approaches in connection with the 6-311+G(d,p), 6- 311-G(2df,2p), and aug-cc-pVTZ basis sets.
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Topography of potential-energy surfaces for Van der Waals complexes
TL;DR: In this paper, the ORIENT 3 algorithm was applied to several complexes including acetonitrile dimer, benzene water, benene ammonia and chlorine dimer to calculate minima, saddle points and rearrangement pathways.
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.