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Molecular calculations using the muffin‐tin orbital method
Author(s) -
Gunnarsson O.,
Harris J.,
Jones R. O.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120811
Subject(s) - diatomic molecule , dipole , eigenvalues and eigenvectors , tin , formalism (music) , molecule , binding energy , chemistry , vibration , ground state , molecular orbital , atomic physics , physics , computational chemistry , molecular physics , quantum mechanics , art , musical , organic chemistry , visual arts
The spin density functional (SDF) formalism of Hohenberg, Kohn and Sham is used to calculate ground state properties of molecules. The SDF equations are solved using a muffin‐tin orbital method due to Andersen, which includes nonmuffin‐tin components of the potential self‐consistently. The method is numerically efficient as it is formulated as a linear eigenvalue problem and the calculation of four center integrals is avoided. Binding energies, equilibrium separations, vibration frequencies, and dipole moments are calculated for a series of diatomic molecules. The results agree well with experiment and typical errors are of the order of 1 to 2 eV (binding energy), 0.1–0.2 a 0 (equilibrium separation) and 100–200 cm −1 (vibration frequency). These results indicate that the SDF scheme gives a quantitative description of the change in energy and charge density associated with chemical bonding.