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Anharmonic force fields of perchloric acid, HClO, and perchloric anhydride, ClO. An extreme case of inner polarization
A. Daniel Boese, Jan M. L. Martin
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO, and perchloric anhydride, ClO…
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
A. Daniel Boese, Wim Klopper, Jan M. L. Martin
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force f…
Development of Novel Density Functionals for Thermochemical Kinetics
A. Daniel Boese, Jan M. L. Martin
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kin…
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
A. Daniel Boese, Jan M. L. Martin
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) an…
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
A. Daniel Boese, Mikhal Oren, Onur Atasoylu +3
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 18…
The Role of the Basis Set: Assessing Density Functional Theory
A. Daniel Boese, Jan M. L. Martin, Nicholas C. Handy
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Her…