Vote for your favorite mineral in #MinCup25! - Carpathite vs. Leucite
Brace for oddness in a match between one of the very few hydrocarbon minerals carpathite and the temperature-flipping mineral leucite.
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

Dunietz, Barry D., Murphy, Robert B., Friesner, Richard A. (1999) Calculation of atomization energies by a multiconfigurational localized perturbation theory—Application for closed shell cases. The Journal of Chemical Physics, 110 (4). 1921-1930 doi:10.1063/1.477859

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleCalculation of atomization energies by a multiconfigurational localized perturbation theory—Application for closed shell cases
JournalThe Journal of Chemical Physics
AuthorsDunietz, Barry D.Author
Murphy, Robert B.Author
Friesner, Richard A.Author
Year1999 (January 22)Volume110
Issue4
PublisherAIP Publishing
DOIdoi:10.1063/1.477859Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2246106Long-form Identifiermindat:1:5:2246106:7
GUID0
Full ReferenceDunietz, Barry D., Murphy, Robert B., Friesner, Richard A. (1999) Calculation of atomization energies by a multiconfigurational localized perturbation theory—Application for closed shell cases. The Journal of Chemical Physics, 110 (4). 1921-1930 doi:10.1063/1.477859
Plain TextDunietz, Barry D., Murphy, Robert B., Friesner, Richard A. (1999) Calculation of atomization energies by a multiconfigurational localized perturbation theory—Application for closed shell cases. The Journal of Chemical Physics, 110 (4). 1921-1930 doi:10.1063/1.477859
In(1999, January) The Journal of Chemical Physics Vol. 110 (4) AIP Publishing

See Also

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

Dunietz, Barry D., Friesner, Richard A. (2001) Application and development of multiconfigurational localized perturbation theory. The Journal of Chemical Physics, 115 (24). 11052-11067 doi:10.1063/1.1418442
Murphy, Robert B., Beachy, Michael D., Friesner, Richard A., Ringnalda, Murco N. (1995) Pseudospectral localized Mo/ller–Plesset methods: Theory and calculation of conformational energies. The Journal of Chemical Physics, 103 (4). 1481-1490 doi:10.1063/1.469769
Murphy, Robert B., Pollard, W. Thomas, Friesner, Richard A. (1997) Pseudospectral localized generalized Mo/ller–Plesset methods with a generalized valence bond reference wave function: Theory and calculation of conformational energies. The Journal of Chemical Physics, 106 (12). 5073-5084 doi:10.1063/1.473553
Friesner, Richard A., Murphy, Robert B., Beachy, Michael D., Ringnalda, Murco N., Pollard, W. Thomas, Dunietz, Barry D., Cao, Yixiang (1999) Correlated ab Initio Electronic Structure Calculations for Large Molecules. The Journal of Physical Chemistry A, 103 (13). 1913-1928 doi:10.1021/jp9825157
Murphy, Robert B, Friesner, Richard A (1998) Accurate quantum chemical calculation of the relative energetics of C20 carbon clusters via localized multireference perturbation calculations. Chemical Physics Letters, 288. 403-407 doi:10.1016/s0009-2614(98)00324-8
Murphy, Robert B., Messmer, Richard P. (1993) A quasiparticle derivation of a zeroth‐order Hamiltonian for use in multiconfigurational perturbation theories. The Journal of Chemical Physics, 98 (12). 10102-10103 doi:10.1063/1.464401
Zhang, Linda Yu, Friesner, Richard A., Murphy, Robert B. (1997) Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules. The Journal of Chemical Physics, 107 (2). 450-459 doi:10.1063/1.474406
Marten, Bryan, Kim, Kyungsun, Cortis, Christian, Friesner, Richard A., Murphy, Robert B., Ringnalda, Murco N., Sitkoff, Doree, Honig, Barry (1996) New Model for Calculation of Solvation Free Energies:  Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects. The Journal of Physical Chemistry, 100 (28). 11775-11788 doi:10.1021/jp953087x
Tannor, David J., Marten, Bryan, Murphy, Robert, Friesner, Richard A., Sitkoff, Doree, Nicholls, Anthony, Honig, Barry, Ringnalda, Murco, Goddard, William A. (1994) Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory. Journal Of The American Chemical Society, 116 (26) 11875-11882 doi:10.1021/ja00105a030
Kvasnička, Vlado, Hubač, Ivan (1974) Calculation of singlet and triplet excitation energies, ionization potentials, and electron affinities of closed-shell systems by many-body Rayleigh-Schrödinger perturbation theory. The Journal of Chemical Physics, 60 (11) 4483-4487 doi:10.1063/1.1680927
Knoll, Eric H., Friesner, Richard A. (2006) Localized Orbital Corrections for the Calculation of Ionization Potentials and Electron Affinities in Density Functional Theory. The Journal of Physical Chemistry B, 110 (38). 18787-18802 doi:10.1021/jp0619888
 
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 6, 2025 10:49:35
Go to top of page