Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O

Breidung, Jürgen; Thiel, Walter; Gauss, Jürgen; Stanton, John F.

doi:10.1063/1.478258

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F₂O

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Breidung, J., Thiel, W., Gauss, J., & Stanton, J. F. (1999). Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F₂O. The Journal of Chemical Physics, 110(8), 3687-3696. doi:10.1063/1.478258.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-3BEA-4

Abstract

The recent implementation of analytic second derivatives for CCSD(T) (coupled clustertheory with single and double excitations augmented by a perturbational treatment of connected triple excitations) has been combined with a numerical finite difference procedure to calculate cubic and semidiagonal quartic force fields. Computational details of this approach are outlined. Applications are reported for HOF and F₂O. The CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2 (Møller–Plesset second-order perturbation theory).