Vote for your favorite mineral in #MinCup25! - Topaz vs. Kyanite
It's a battle of high-pressure colourful beauties of #topaz vs #kyanite. Which can stand the heat of round 1?
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

Miralles, Josefa, Castell, Oscar, Caballol, Rosa, Malrieu, Jean-Paul (1993) Specific CI calculation of energy differences: Transition energies and bond energies. Chemical Physics, 172. 33-43 doi:10.1016/0301-0104(93)80104-h

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleSpecific CI calculation of energy differences: Transition energies and bond energies
JournalChemical Physics
AuthorsMiralles, JosefaAuthor
Castell, OscarAuthor
Caballol, RosaAuthor
Malrieu, Jean-PaulAuthor
Year1993 (May)Volume172
PublisherElsevier BV
DOIdoi:10.1016/0301-0104(93)80104-hSearch in ResearchGate
Generate Citation Formats
Mindat Ref. ID5954722Long-form Identifiermindat:1:5:5954722:0
GUID0
Full ReferenceMiralles, Josefa, Castell, Oscar, Caballol, Rosa, Malrieu, Jean-Paul (1993) Specific CI calculation of energy differences: Transition energies and bond energies. Chemical Physics, 172. 33-43 doi:10.1016/0301-0104(93)80104-h
Plain TextMiralles, Josefa, Castell, Oscar, Caballol, Rosa, Malrieu, Jean-Paul (1993) Specific CI calculation of energy differences: Transition energies and bond energies. Chemical Physics, 172. 33-43 doi:10.1016/0301-0104(93)80104-h
In(n.d.) Chemical Physics Vol. 172. Elsevier BV

See Also

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

Castell, Oscar, Miralles, Josefa, Caballol, Rosa (1994) Structural dependence of the singlet-triplet gap in doubly bridged copper dimers: a variational CI calculation. Chemical Physics, 179. 377-384 doi:10.1016/0301-0104(94)87014-4
Miralies, Josefa, Caballol, Rosa, Malrieu, Jean-Paul (1991) Observable-dedicated molecular orbitals. I. Method and illustrations. Chemical Physics, 153. 25-37 doi:10.1016/0301-0104(91)90003-c
Caballol, Rosa, Malrieu, Jean-Paul (1990) Improved non-valence virtual orbitals for CI calculations. Chemical Physics, 140. 7-18 doi:10.1016/0301-0104(90)89043-p
Reguero, Mar, Caballol, Rosa, Heully, Jean-Louis, Malrieu, Jean-Paul (1997) Calculation of small transition energies from a dressed configuration interaction. Chemical Physics Letters, 265. 621-628 doi:10.1016/s0009-2614(96)01476-5
Miralles, Josefa, Daudey, Jean-Pierre, Caballol, Rosa (1992) Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−. Chemical Physics Letters, 198. 555-562 doi:10.1016/0009-2614(92)85030-e
Povill, Àngels, Rubio, Jaime, Caballol, Rosa, Malrieu, Jean Paul (1994) The full-CI energy of the NH3 molecule in a DZP basis set. Chemical Physics Letters, 218. 283-286 doi:10.1016/0009-2614(93)e1479-z
CABRERO, JESÚS, CABALLOL, ROSA, MALRIEU, JEAN-PAUL (2002) Efficiency of a controlled use of Davidson's correction for the calculation of excitation energies: vertical spectrum oftrans-butadiene. Molecular Physics, 100. 919-926 doi:10.1080/00268970110105433
Szabo, Attila, Langlet, Jacqueline, Malrieu, Jean-Paul (1976) Length dependence of excitation energies in linear polyenes: Localized and delocalized descriptions. Chemical Physics, 13. 173-179 doi:10.1016/0301-0104(76)80021-3
Povill, Àngels, Caballol, Rosa, Rubio, Jaime, Malrieu, Jean Paul (1993) Size-consistent selected configuration interaction calculations. A few tests of efficiency. Chemical Physics Letters, 209. 126-134 doi:10.1016/0009-2614(93)87213-m
Zakrzewski, Vyacheslav G., von Niessen, Wolfgang, Boldyrev, Alexander I., Schleyer, Paul von Ragué (1993) Green function calculation of ionization energies of hypermetallic molecules. Chemical Physics, 174. 167-176 doi:10.1016/0301-0104(93)87002-5
Ågren, Hans, Jensen, Hans Jørgen Aa. (1993) Relaxation and correlation contributions to molecular double core ionization energies. Chemical Physics, 172. 45-57 doi:10.1016/0301-0104(93)80105-i
 
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 13, 2025 06:56:27
Go to top of page