Show simple item record

dc.contributor.authorCaricato, Marco
dc.contributor.authorScalmani, Giovanni
dc.contributor.authorFrisch, Michael J.
dc.identifier.citationCaricato, M., Scalmani, G., & Frisch, M. J. (2011). Brueckner doubles coupled cluster method with the polarizable continuum model of solvation. The Journal of chemical physics, 134(24), 244113.en_US
dc.description.abstractWe present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model of solvation (PCM). The complete model, called PTED, and an efficient approximation, called PTE, are introduced and tested with numerical examples. Implementation details are also discussed. A comparison with the coupled-cluster singles and doubles CCSD-PCM-PTED and CCSD-PCM-PTE schemes, which use Hartree-Fock (HF) orbitals, is presented. The results show that the two PTED approaches are mostly equivalent, while BD-PCM-PTE is shown to be superior to the corresponding CCSD scheme when the HF reference wave function is unstable. The BD-PCM-PTE scheme, whose computational cost is equivalent to gas phase BD, is therefore a promising approach to study molecular systems with complicated electronic structure in solution.en_US
dc.publisherAIP Publishingen_US
dc.rightsThe following article appeared in Journal of Chemical Physics and may be found at
dc.titleBrueckner doubles coupled cluster method with the polarizable continuum model of solvationen_US
kusw.kuauthorCaricato, Marco
kusw.oanotesPer SHERPA/RoMEO 9/19/2016: Author's Pre-print: green tick author can archive pre-print (ie pre-refereeing) Author's Post-print: green tick author can archive post-print (ie final draft post-refereeing) Publisher's Version/PDF: grey tick subject to Restrictions below, author can archive publisher's version/PDF General Conditions:

Authors retain copyright Author's pre-print on arXiv or preprint server Author's post-print on free e-print servers or arXiv, author's personal website, institutional website, funding-agency repository, institutional repository, or social academic network upon acceptance Publishers version/PDF may be used on author's personal website, arXiv, institutional website, institutional repository, funders designated repository or private forums on social academic network after 12 months embargo Must link to publisher version or journal home page Publisher copyright and source must be acknowledged with set statement (see policy) NIH-funded articles are automatically deposited with PubMed Central with open access after 12
kusw.oaversionScholarly/refereed, publisher versionen_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US

Files in this item


This item appears in the following Collection(s)

Show simple item record