Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Reads0
Chats0
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
More filters
Journal ArticleDOI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so-called PBE generalized gradient functional with a predefined amount of exact exchange is presented.
Journal ArticleDOI
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.
Journal ArticleDOI
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
TL;DR: The M05-2X functional has the best performance for thermochemical kinetics, noncovalent interactions (especially weak interaction, hydrogen bonding, π···π stacking, and interactions energies of nucleobases), and alkyl bond dissociation energies and the best composite results for energetics, excluding metals.
Journal ArticleDOI
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
TL;DR: In this paper, a new theoretical procedure based on ab initio molecular-orbital theory for the calculation of molecular energies of compounds containing first (Li-F) and second row (Na-Cl) atoms is presented.
References
More filters
Journal ArticleDOI
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
Journal ArticleDOI
Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory
Journal ArticleDOI
Møller–Plesset theory for atomic ground state energies
J. S. Binkley,John A. Pople +1 more
TL;DR: In this paper, the Hartree-Fock (UHF) Hamiltonian is used as the unperturbed system and the technique is described as unrestricted Mo-Plesset to second order (UMP2).
Journal ArticleDOI
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
TL;DR: The basis is compared with standard methods in current use and is shown to be superior in terms of energy lowering obtained per additional basis function beyond a minimal number.
Journal ArticleDOI
JANAF Thermochemical Tables, 1982 Supplement
TL;DR: The JANAF Thermochemical Tables as mentioned in this paper cover the thermodynamic properties over a wide temperature range with single phase tables for the crystal, liquid, and ideal gas state, in addition some multiphase tables are given.