High accuracy benchmark calculations on the benzene dimer potential energy surface
by Janowski, T.; Pulay, P.
Using our new Parallel CCSD(T)/QCISD(T) program, we have optimized the geometries of the main conformations and performed potential scans on the benzene dimer at the QCISD(T)/aug-cc-pVTZ level. For each optimized geometry, single point energies were evaluated at the QCISD(T)/aug-ce-pVxZ level, where x = D,T,Q. The largest calculation, QCISD(T)/aug-cc-pVQZ involves 30 correlated orbitals and 1512 basis functions and is thus among the largest coupled cluster type calculations performed to date. The results allow a critical evaluation of MP2-based basis set extrapolation procedures.
- Journal
- Chemical Physics Letters
- Volume
- 447
- Issue
- 1-3
- Year
- 2007
- Start Page
- 27-32
- URL
- https://dx.doi.org/10.1016/j.cplett.2007.09.003
- ISBN/ISSN
- 1873-4448; 0009-2614
- DOI
- 10.1016/j.cplett.2007.09.003