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Modelowe obliczenia kwantowomechaniczne w chemii

Abildgaard J., Hansen P.E.

Wiadomości Chemiczne

2000

[Z] 54, 9-10

845-887

The paper reviews quantum chemical methods, ab initio as well as semiempirical methods based on the investigated molecules, salicylaldehede. The discussion is focused on determination of structure, calculation of vibrational frequencies, NMR chemical shifts and isotope effect on the latter. The various schemes, restricted Hartree-Fock (RHF), RHF including second order electron correlation and a series of old and new density functional theory (DFT) methods are compared with well known semiempirical methods like AM1, PM3, CNDO, etc. Add to this the multitude of basis sets. The comparisons are made with respect to time and space requirements, convergence and quality of results. A goal of the present paper is to find a molecular orbital method that in general will calculate both geometries and spectroslopic data as well.