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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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Ab initio multireference study of the BN molecule
TL;DR: In this paper, the lowest 1Sigma(+) and 3Pi states of the BN molecule were studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods.
Journal ArticleDOI
Quantum mechanical investigation of the effect of catalyst fluorination in the intermolecular asymmetric Stetter reaction.
TL;DR: In this article, the asymmetric intermolecular Stetter reaction was investigated using the B3LYP and M06-2X functionals, and it was found that the improved reactivity of the fluorinated catalyst is due to better electrostatic interactions between the nitroalkene and catalyst.
Journal ArticleDOI
Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics.
TL;DR: The new scheme is a generalization of the Hirshfeld-I scheme, and it is expected that its improvements are to a large extent applicable to molecular systems containing elements from the entire periodic table.
Journal ArticleDOI
Structural Investigation of Encapsulated Fluoride in Polyhedral Oligomeric Silsesquioxane Cages Using Ion Mobility Mass Spectrometry and Molecular Mechanics
Stanley E. Anderson,Dena J. Bodzin,Timothy S. Haddad,Jerry A. Boatz,Joseph M Mabry,Connie Mitchell,Michael T. Bowers +6 more
TL;DR: In this article, a series of encapsulated fluoride polyhedral oligomeric silsesquioxane (POSS) materials were synthesized by the reaction of tetramethylammonium fluoride with the R8Si8O12 POSS in tetrahydrofuran.
Journal ArticleDOI
A theoretical study of the interaction of water molecules with the Cu(100), Ag(100) and Au(100) surfaces
TL;DR: In this article, the B3lyP method has been used to introduce a correlation effect into this type of calculation, and its performance in conjunction with different basis sets has been tested using the Cu-H2O system as a test case.
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.