登录注册
Quick Links : Mindat手册The Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
主页关于 MindatMindat手册Mindat的历史版权Who We Are联系我们于 Mindat.org刊登广告
捐赠给 MindatCorporate Sponsorship赞助板页已赞助的板页在 Mindat刊登 广告的广告商于 Mindat.org刊登广告
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
搜索矿物的性质搜索矿物的化学Mineral Visual ExplorerAdvanced Locality Search随意显示任何一 种矿物Random Locality使用minID搜索邻近产地Search Articles搜索词汇表更多搜索选项
搜索:
矿物名称:
地区产地名称:
关键字:
 
Mindat手册添加新照片Rate Photos产区编辑报告Coordinate Completion Report添加词汇表项目
Mining Companies统计会员列表Mineral MuseumsClubs & Organizations矿物展及活动The Mindat目录表设备设置The Mineral QuizTime Machine
照片搜索Photo GalleriesSearch by ColorPhoto Colour Explorer今天最新的照片昨天最新的照片用户照片相集过去每日精选照片相集Photography

Bernardi, Fernando, Bottoni, Andrea, Tonachini, Glauco (1981) A comparative analysis of various gradient methods for geometry optimization at the ab initio SCF-MO level. Journal of Molecular Structure: THEOCHEM, 86. 123-129 doi:10.1016/0166-1280(81)85078-6

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleA comparative analysis of various gradient methods for geometry optimization at the ab initio SCF-MO level
JournalJournal of Molecular Structure: THEOCHEM
AuthorsBernardi, FernandoAuthor
Bottoni, AndreaAuthor
Tonachini, GlaucoAuthor
Year1981 (December)Volume86
PublisherElsevier BV
DOIdoi:10.1016/0166-1280(81)85078-6Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID8775434Long-form Identifiermindat:1:5:8775434:6
GUID0
Full ReferenceBernardi, Fernando, Bottoni, Andrea, Tonachini, Glauco (1981) A comparative analysis of various gradient methods for geometry optimization at the ab initio SCF-MO level. Journal of Molecular Structure: THEOCHEM, 86. 123-129 doi:10.1016/0166-1280(81)85078-6
Plain TextBernardi, Fernando, Bottoni, Andrea, Tonachini, Glauco (1981) A comparative analysis of various gradient methods for geometry optimization at the ab initio SCF-MO level. Journal of Molecular Structure: THEOCHEM, 86. 123-129 doi:10.1016/0166-1280(81)85078-6
In(n.d.) Journal of Molecular Structure: THEOCHEM Vol. 86. Elsevier BV

See Also

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

Bernardi, Fernando, Bottoni, Andrea, Mangini, Angelo, Tonachini, Glauco (1981) Quantitative orbital analysis of ab initio SCFMO computations. Journal of Molecular Structure: THEOCHEM, 86. 163-172 doi:10.1016/0166-1280(81)85082-8
Bernardi, Fernando, Bottoni, Andrea, Venturini, Alessandro (1988) An ab initio SCF-MO study of the aromaticity of some cyclic compounds. Journal of Molecular Structure: THEOCHEM, 163. 173-189 doi:10.1016/0166-1280(88)80389-0
Bernardi, Fernando, Bottoni, Andrea, Olivucci, Massimo, Tonachini, Glauco (1985) A quantitative analysis of the factors controlling the inversion barriers in AH3 molecules. Journal of Molecular Structure: THEOCHEM, 133. 243-261 doi:10.1016/0166-1280(85)85022-3
Bernardi, Fernando, Bottoni, Andrea, Olivucci, Massimo, McDouall, Joseph J.W., Robb, Michael A., Tonachini, Glauco (1988) Potential energy surfaces of cycloaddition reactions. Journal of Molecular Structure: THEOCHEM, 165. 341-351 doi:10.1016/0166-1280(88)87031-3
Huber, Hanspeter (1981) Geometry optimization in ab initio SCF calculations. Journal of Molecular Structure: THEOCHEM, 76. 277-284 doi:10.1016/0166-1280(81)85004-x
Almlöf, Jan (1981) Ab initio MO—SCF calculations of equilibrium geometry and vibrational structure for the bichloride ion, HCl2−. Journal of Molecular Structure: THEOCHEM, 85. 179-184 doi:10.1016/0166-1280(81)85060-9
Bernardi, Fernando, Bottoni, Andreà, Fossey, Jacques, Sorba, Janine (1989) Fragment interaction analysis in the framework of ab-initio UHF-MO computations. Journal of Molecular Structure: THEOCHEM, 183. 301-309 doi:10.1016/0166-1280(89)80011-9
Bernardi, Fernando, Bottoni, Andrea (1981) Oemo analysis of ab inttio scf—mo computations. conformational preferences and asymmetries in methyl derivatives. Journal of Molecular Structure, 70. 105-120 doi:10.1016/0022-2860(81)80098-1
Bernardi, F., Bottoni, A., Fossey, J., Sorba, J. (1985) Fragment interaction analysis in the framework of ab initio UHF MO computations. Journal of Molecular Structure: THEOCHEM, 119. 231-239 doi:10.1016/0166-1280(85)87001-9
Bernardi, Fernando, Bottoni, Andrea, Robb, Michael A. (1986) A quantitative diabatic surface analysis of basis set effects in reactivity problems. Journal of Molecular Structure: THEOCHEM, 138. 213-219 doi:10.1016/0166-1280(86)87028-2
De Brouckère, G. (1984) One-electron properties at the SCF ab-initio level. Journal of Molecular Structure: THEOCHEM, 107. 275-276 doi:10.1016/0166-1280(84)80067-6
 
and/or  
版权所有© mindat.org1993年至2026年，除了规定的地方。 Mindat.org全赖于全球数千个以上成员和支持者们的参与。
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.
隐私政策 - 条款和条款细则 - 联络我们 - Report a bug/vulnerability Current server date and time: 2026.6.5 22:37:59
Go to top of page