 |
 |
| Home |
| Research Interests |
| Research Group |
| Tozer Biography |
| Publications |
| Talks |
| Benchmark Repository |
| External Links |
| Vacancies |
| Teaching |
| Durham Photos |
| Travelling to Durham |
Benchmark Assessment Repository | ||||||
| This page provides links to data files used in benchmark assessments, organised by paper. | ||||||
| All assessments use standard basis sets available from the EMSL basis set exchange, unless
explicitly given in the datafile. | ||||||
|
|
||||||
Semi-empirical hybrid functional with improved performance in an extensive chemical assessment T. W. Keal and D. J. Tozer, J. Chem. Phys. 123 121103(1-4) (2005) |
||||||
| ||||||
| A subset of the this assessment is used in: Phys. Chem. Chem. Phys. 8 558-562 (2006); ibid 8 4543-4549 (2006). | ||||||
Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals M. J. G. Peach, E. I. Tellgren, P. Salek, T. Helgaker, and D. J. Tozer, J. Phys. Chem. A 111 11930-11935 (2007) |
||||||
| ||||||
Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128 044118(1-8) (2008) |
||||||
| ||||||