Vote for your favorite mineral in #MinCup25! - Baryte vs. Hematite
It's a heavyweight match between industrial powerhouses as soft #baryte competes against rusty red #hematite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Shen, Jun, Piecuch, Piotr (2014) Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices. Molecular Physics, 112. 868-885 doi:10.1080/00268976.2014.886397

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDoubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices
JournalMolecular Physics
AuthorsShen, JunAuthor
Piecuch, PiotrAuthor
Year2014 (March 19)Volume112
PublisherInforma UK Limited
DOIdoi:10.1080/00268976.2014.886397Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5981480Long-form Identifiermindat:1:5:5981480:3
GUID0
Full ReferenceShen, Jun, Piecuch, Piotr (2014) Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices. Molecular Physics, 112. 868-885 doi:10.1080/00268976.2014.886397
Plain TextShen, Jun, Piecuch, Piotr (2014) Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices. Molecular Physics, 112. 868-885 doi:10.1080/00268976.2014.886397
In(n.d.) Molecular Physics Vol. 112. Informa UK Limited

See Also

These are possibly similar items as determined by title/reference text matching only.

Shen, Jun, Piecuch, Piotr (2013) Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions. The Journal of Chemical Physics, 138 (19). 194102pp. doi:10.1063/1.4803883
Ajala, Adeayo O., Shen, Jun, Piecuch, Piotr (2017) Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle–One-Hole and Four-Particle–Two-Hole Excitations. The Journal of Physical Chemistry A, 121 (18). 3469-3485 doi:10.1021/acs.jpca.6b11393
Shen, Jun, Piecuch, Piotr (2021) Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomers. Molecular Physics, 119 (21) doi:10.1080/00268976.2021.1966534
Gururangan, Karthik, Dutta, Achintya Kumar, Piecuch, Piotr (2025) Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters. The Journal of Chemical Physics, 162 (6). doi:10.1063/5.0253059
Magoulas, Ilias, Shen, Jun, Piecuch, Piotr (2022) Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters. Molecular Physics, 120 (19) doi:10.1080/00268976.2022.2057365
Gour, Jeffrey R., Piecuch, Piotr (2006) Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods. The Journal of Chemical Physics, 125 (23). 234107pp. doi:10.1063/1.2409289
Kowalski, Karol, Piecuch, Piotr (2001) The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt. The Journal of Chemical Physics, 115 (2). 643-651 doi:10.1063/1.1378323
Piecuch, Piotr (2010) Active-space coupled-cluster methods. Molecular Physics, 108. 2987-3015 doi:10.1080/00268976.2010.522608
Bauman, Nicholas P., Shen, Jun, Piecuch, Piotr (2017) Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations. Molecular Physics, 115. 2860-2891 doi:10.1080/00268976.2017.1350291
Stoneburner, Samuel J., Shen, Jun, Ajala, Adeayo O., Piecuch, Piotr, Truhlar, Donald G., Gagliardi, Laura (2017) Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. The Journal of Chemical Physics, 147 (16). 164120pp. doi:10.1063/1.4998256
Shen, Jun, Piecuch, Piotr (2012) Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods. Chemical Physics, 401. 180-202 doi:10.1016/j.chemphys.2011.11.033
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 19, 2025 02:30:38
Go to top of page