Browsing Articles publicats (D-Q) by Subject "Perturbation (Mathematics)"

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

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The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

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

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

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

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

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A different approach for calculating Franck-Condon factors including anharmonicity

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

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

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene

A new all-round density functional based on spin states and SN2 barriers

A basis set superposition error-free second-order perturbation theory from Hermitian chemical Hamiltonian approach self-consistent field canonic orbitals

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