S. Sigurdsson et R. Stromberg, Evaluation of several economical computational methods for geometry optimisation of phosphorus acid derivatives, NUCLEOS NUC, 20(4-7), 2001, pp. 1381-1384
Several economical methods for geometry optimisation, applicable to larger
molecules, have been evaluated for phosphorus acid derivatives. MP2/cc-pVDZ
and B3LYP/6-31+G(d) geometry optimisations are used as reference points, r
esults from geometry optimisations for other methods and their subsequent s
ingle point energy calculations are compared to these references. The geome
tries from HF/MIDI! optimisations were close to those of the references and
subsequent single point energies with B3LYP/6-31+G(d,p) or EDF1/6-31+G(d)
gave a mean average deviation (MAD) of less than 0.5 kcal mol(-1) from thos
e obtained with the reference geometries.