Buscar recursos académicos

The dispersion and absorption of a considerable number of liquid and dielectrics are represented by the empirical formula ε*−ε∞=(ε0−ε∞)/[1+(iωτ0)1−α]. In this equation, ε* is the complex dielectric cons...

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...

Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...

Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on...

Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe tha...

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functio...

Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally developed for the first row atoms [T. H. Dunning, J...

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the v...

Ab initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the sec...

The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the ...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alte...