title: Evaluation of several economical computational methods for geometry optimization of phosphorus acid derivatives.
abstract: 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 optimizations are used as reference points, results from geometry optimizations for other methods and their subsequent single point energy calculations are compared to these references. The geometries from HF/MIDI! optimizations 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 those obtained with the reference geometries.
authors.affiliation: Division of Organic and Bioorganic Chemistry, MBB, Scheele Laboratory, Karolinska Institutet, S-171 77 Stockholm, Sweden.
authors.forename: S
authors.initials: S
authors.lastname: Sigurdsson
authors.forename: R
authors.initials: R
authors.lastname: Strömberg
mesh_terms: D008968:Molecular Conformation; D017976:Phosphorus Acids / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D017976:Phosphorus Acids