%0 Journal Article %1 hlwoodcock:OLIPHANT1994 %A Oliphant, N. %A Bartlett, R. J. %D 1994 %J JOURNAL OF CHEMICAL PHYSICS %K bibtex-import %N 9 %P 6550--6561 %T A SYSTEMATIC COMPARISON OF MOLECULAR-PROPERTIES OBTAINED USING HARTREE-FOCK, A HYBRID HARTREE-FOCK DENSITY-FUNCTIONAL-THEORY, AND COUPLED-CLUSTER METHODS %V 100 %X We present results of a systematic study of the theoretical determination of equilibrium geometries, harmonic frequencies, total atomization energies, and dipole moments using Hartree-Fock, a hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods in conjunction with a triple zeta basis set for a large set of molecules. This allows a direct comparison of the three theoretical methods applied to a range of chemical systems. The average errors (value-theoretical value\) for the Hartree-Fock, hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods, respectively, are bond length (Angstrom) 0.022, 0.005, 0.005; bond angle (degrees) 2.7, 1.7, 1.9; harmonic frequencies (cm(-1)) 144, 40, 30; atomization energies (kcal/mol) 81.9, 3.6, 11.5; and dipole moments (debye) 0.29, 0.14, 0.10. This clearly demonstrates that the relatively inexpensive hybrid Hartree-Fock density-functional-theory method yields results which represent a reliable, significant improvement over those obtained with the Hartree-Fock method. The results obtained using the hybrid Hartree-Fock density-functional-theory method are, in fact, quite comparable with the corresponding results obtained using the high level, ab initio coupled-cluster method. For certain difficult open shell examples, the hybrid Hartree-Fock density-functional theory using a spin restricted open shell Hartree-Fock density is much improved over the corresponding hybrid Hartree-Fock density-functional-theory results obtained using a spin unrestricted Hartree-Fock density.

@article{hlwoodcock:OLIPHANT1994, abstract = {We present results of a systematic study of the theoretical determination of equilibrium geometries, harmonic frequencies, total atomization energies, and dipole moments using Hartree-Fock, a hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods in conjunction with a triple zeta basis set for a large set of molecules. This allows a direct comparison of the three theoretical methods applied to a range of chemical systems. The average errors (\experimental value-theoretical value\) for the Hartree-Fock, hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods, respectively, are bond length (Angstrom) 0.022, 0.005, 0.005; bond angle (degrees) 2.7, 1.7, 1.9; harmonic frequencies (cm(-1)) 144, 40, 30; atomization energies (kcal/mol) 81.9, 3.6, 11.5; and dipole moments (debye) 0.29, 0.14, 0.10. This clearly demonstrates that the relatively inexpensive hybrid Hartree-Fock density-functional-theory method yields results which represent a reliable, significant improvement over those obtained with the Hartree-Fock method. The results obtained using the hybrid Hartree-Fock density-functional-theory method are, in fact, quite comparable with the corresponding results obtained using the high level, ab initio coupled-cluster method. For certain difficult open shell examples, the hybrid Hartree-Fock density-functional theory using a spin restricted open shell Hartree-Fock density is much improved over the corresponding hybrid Hartree-Fock density-functional-theory results obtained using a spin unrestricted Hartree-Fock density.}, added-at = {2006-06-16T05:03:46.000+0200}, author = {Oliphant, N. and Bartlett, R. J.}, biburl = {https://www.bibsonomy.org/bibtex/2d14884bbad63e30879a622418870b417/hlwoodcock}, citeulike-article-id = {569930}, interhash = {d67ed7f653ce0a40eba71a5fbb3b0117}, intrahash = {d14884bbad63e30879a622418870b417}, journal = {JOURNAL OF CHEMICAL PHYSICS}, keywords = {bibtex-import}, number = 9, pages = {6550--6561}, priority = {2}, timestamp = {2006-06-16T05:03:46.000+0200}, title = {A SYSTEMATIC COMPARISON OF MOLECULAR-PROPERTIES OBTAINED USING HARTREE-FOCK, A HYBRID HARTREE-FOCK DENSITY-FUNCTIONAL-THEORY, AND COUPLED-CLUSTER METHODS}, volume = 100, year = 1994 }