Browsing by Subject "Molecular dynamics"

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

Basis set superposition error-counterpoise corrected potential energy surfaces: application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

Relations among several nuclear and electronic density functional reactivity indexes

Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems

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Energy partitioning for "fuzzy" atoms

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A different approach for calculating Franck-Condon factors including anharmonicity

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Variational calculation of vibrational linear and nonlinear optical properties

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

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Estimates of electronic coupling for excess electron transfer in DNA

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Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

Linear response functions for a vibrational configuration interaction state

Selected configuration interaction with truncation energy error and application to the Ne atom

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A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling