Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148168" target="_blank" >RIV/61989592:15310/13:33148168 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00396231
Result on the web
<a href="http://pubs.acs.org/doi/pdf/10.1021/ct4002762" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/ct4002762</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct4002762" target="_blank" >10.1021/ct4002762</a>

Result language
angličtina
Original language name
Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction
Original language description
The CCSD(T) method stands out among various coupled-cluster (CC) approximations as the "golden standard" in computational chemistry and is widely and successfully used in the realm of covalent and noncovalent interactions. The CCSD(T) method provides reliable interaction energies, but their surprising accuracy is believed to arise partially from an error compensation. The convergence of the CC expansion has been investigated up to fully iterative pentuple excitations (CCSDTQP); for the smallest eight electron complexes, the full CI calculations have also been performed. We conclude that the convergence of interaction energy at noncovalent accuracy (0.01 kcal/mol) for the complexes studied is reached already at CCSDTQ or CCSDT(Q) levels. When even higher accuracy (spectroscopic accuracy of 1 cm(-1), or 3 cal/mol) is required, then the noniterative CCSDTQ(P) method could be used.
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)