Ab initio calculation of force constants

Pulay P 1969 Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory/Wo/. Phys. 17 197... 

Ab Initio Calculation of Force Constants and Equilibrium Geometries in Polyatomic Molecules. I. Theory P. Pulay... 

In the case of small molecules, attempts have been made to calculate the force constants by quantum mechanical methods. The principle of the method is to express the total electronic energy of a molecule as a function of nuclear displacements near the equilibrium position and to calculate its second derivatives, d V/0 , and so on for each displacement coordinate qt. In the past, ab initio calculations of force constants were made for small molecules such as HF, H2O, and NH3. The force constants thus obtained are in good agreement with those calculated from the analysis of vibrational spectra. More recent progress in computer technology has made it possible to extend this approach to more complex molecules (Sec. 1.24). 

Schultz H, Lehmann H, Rein M, Hanack M (1991) Phthalocyaninatometal and Related Complexes with Special Electrical and Optical Properties. 74 41-146 Schutte CJH (1971) The Ab-Initio Calculation of Molecular Vibrational Frequencies and Force Constants. 9 213-263... 

Schutte, C.J.H. The Ab-Initio Calculation of Molecular Vibrational Frequencies and Force Constants. Vol. 9, pp. 213—263. 

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