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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Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application
TL;DR: In this article, a compact formalism for the second and third derivatives of the Hartree-Fock energy in the presence of an Onsager solvent reaction field is presented.
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AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine
TL;DR: A consistent set of AMBER force-field parameters for the most common phosphorylated amino acids, phosphoserine,osphothreonine, phosphotyrosine, and phosphohistidine in different protonation states is reported.
Journal ArticleDOI
CO2 adsorption in single-walled carbon nanotubes
TL;DR: In this article, the CO 2 heat of adsorption on purified single-walled carbon nanotubes (SWNTs) has been studied in the temperature range of 0-200 °C and found to be mainly a physisorption process.
Journal ArticleDOI
Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods
TL;DR: The previously proposed polarization consistent basis sets, optimized for density functional calculations, are evaluated for calculating nuclear magnetic shielding constants and it is shown that the basis set convergence can be improved by adding a single p-type function with a large exponent and allowing for a slight decontraction of the p functions.
Journal ArticleDOI
Analytic Raman intensities from molecular electronic wave functions
TL;DR: An analytic method for the evaluation of Ramanintensities from closed−shell self-consistent field wave functions is presented in this article, where predictioinsf or ethylenemolecule are also reported.
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.