Vote for your favorite mineral in #MinCup25! - Titanite vs. Thortveitite
It's a pair of T-minerals with as versatile #titanite faces off against the home of rare earth elements #thortveitite.
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

Bischoff, Florian A. (2014) Regularizing the molecular potential in electronic structure calculations. I. SCF methods. The Journal of Chemical Physics, 141 (18). 184105pp. doi:10.1063/1.4901021

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleRegularizing the molecular potential in electronic structure calculations. I. SCF methods
JournalThe Journal of Chemical Physics
AuthorsBischoff, Florian A.Author
Year2014 (November 14)Volume141
Issue18
PublisherAIP Publishing
DOIdoi:10.1063/1.4901021Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2372593Long-form Identifiermindat:1:5:2372593:5
GUID0
Full ReferenceBischoff, Florian A. (2014) Regularizing the molecular potential in electronic structure calculations. I. SCF methods. The Journal of Chemical Physics, 141 (18). 184105pp. doi:10.1063/1.4901021
Plain TextBischoff, Florian A. (2014) Regularizing the molecular potential in electronic structure calculations. I. SCF methods. The Journal of Chemical Physics, 141 (18). 184105pp. doi:10.1063/1.4901021
In(2014, November) The Journal of Chemical Physics Vol. 141 (18) AIP Publishing

See Also

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

Bischoff, Florian A. (2014) Regularizing the molecular potential in electronic structure calculations. II. Many-body methods. The Journal of Chemical Physics, 141 (18). 184106pp. doi:10.1063/1.4901022
Liberman, D. A., Batra, I. P. (1973) Electronic structure calculations for large planar molecules by SCF‐scattered wave method. The Journal of Chemical Physics, 59 (7) 3723-3731 doi:10.1063/1.1680542
Peng, Daoling, Middendorf, Nils, Weigend, Florian, Reiher, Markus (2013) An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. The Journal of Chemical Physics, 138 (18). 184105pp. doi:10.1063/1.4803693
Pototschnig, Johann V., Krois, Günter, Lackner, Florian, Ernst, Wolfgang E. (2014) Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments. The Journal of Chemical Physics, 141 (23). 234309pp. doi:10.1063/1.4903791
Perera, Ajith, Bartlett, Rodney J., Sanders, Beverly A., Lotrich, Victor F., Byrd, Jason N. (2020) Advanced concepts in electronic structure (ACES) software programs. The Journal of Chemical Physics, 152 (18) 184105pp. doi:10.1063/5.0002581
Fujimoto, Kazuhiro J. (2014) Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting. The Journal of Chemical Physics, 141 (21). 214105pp. doi:10.1063/1.4902758
Li, Xiaohu, Iyengar, Srinivasan S. (2010) Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure. The Journal of Chemical Physics, 133 (18). 184105pp. doi:10.1063/1.3504167
Bischoff, Florian A., Wolfsegger, Sandra, Tew, David P., Klopper, Wim (2009) Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods. Molecular Physics, 107. 963-975 doi:10.1080/00268970802708942
Kapur, A., Steer, R. P., Mezey, P. G. (1978) Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. I. ? 1A1 and ? 3A2 electronic and ? 3A2(b1) vibrational states of F2CS. The Journal of Chemical Physics, 69 (3) 968 doi:10.1063/1.436649
Moritz, Gerrit, Wolf, Alexander, Reiher, Markus (2005) Relativistic DMRG calculations on the curve crossing of cesium hydride. The Journal of Chemical Physics, 123 (18). 184105pp. doi:10.1063/1.2104447
Christiansen, Phillip A., Pitzer, Kenneth S. (1980) Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations. The Journal of Chemical Physics, 73 (10) 5160-5163 doi:10.1063/1.439995
 
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 11, 2025 21:02:29
Go to top of page