Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 106, 2008 - Issue 15
Submit an article Journal homepage
219
Views
18
CrossRef citations to date
0
Altmetric
Research Article

Multi-reference coupled-cluster study of the ionic-neutral curve crossing LiF

Michael Hanrath Institute for Theoretical Chemistry, University of Cologne, Cologne, GermanyCorrespondence[email protected]
Pages 1949-1957 | Received 14 Jul 2008, Accepted 05 Aug 2008, Published online: 10 Oct 2008

Citations (18)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (2)

Achintya Kumar Dutta & Sumantra Bhattacharya. (2014) Excited state geometry optimisation using Fock-space multi-reference coupled cluster method. Molecular Physics 112:22, pages 2884-2891.
Read now
Bogumil Jeziorski. (2010) Multireference coupled-cluster Ansatz. Molecular Physics 108:21-23, pages 3043-3054.
Read now

Articles from other publishers (16)

Xun Wu, Chan Cao, Chen Zhou & Wei Wu. (2024) Hybrid Density Functional Valence Bond Method with Multistate Treatment. Journal of Chemical Theory and Computation 20:3, pages 1157-1168.
Crossref
Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar & Laura Gagliardi. (2023) Linearized Pair-Density Functional Theory. Journal of Chemical Theory and Computation 19:11, pages 3172-3183.
Crossref
Martín A. Mosquera. (2022) Excited-state response theory within the context of the coupled-cluster formalism. Physical Review A 106:5.
Crossref
Mingxing Ren, Xin Liu, Lina Zhang, Xuhui Lin, Wei Wu & Zhenhua Chen. (2022) Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF . The Journal of Chemical Physics 157:8.
Crossref
Jie J. Bao, Chen Zhou & Donald G. Truhlar. (2020) Compressed-State Multistate Pair-Density Functional Theory. Journal of Chemical Theory and Computation 16:12, pages 7444-7452.
Crossref
Jie J. Bao, Chen Zhou, Zoltan Varga, Siriluk Kanchanakungwankul, Laura Gagliardi & Donald G. Truhlar. (2020) Multi-state pair-density functional theory. Faraday Discussions 224, pages 348-372.
Crossref
Shane R. Yost & Martin Head-Gordon. (2018) Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives. Journal of Chemical Theory and Computation 14:9, pages 4791-4805.
Crossref
Chen Li, Ryan Requist & E. K. U. Gross. (2018) Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF. The Journal of Chemical Physics 148:8.
Crossref
Jeffrey B. Schriber & Francesco A. Evangelista. (2017) Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy. Journal of Chemical Theory and Computation 13:11, pages 5354-5366.
Crossref
Shaohong L. Li, Donald G. Truhlar, Michael W. Schmidt & Mark S. Gordon. (2015) Model space diabatization for quantum photochemistry. The Journal of Chemical Physics 142:6.
Crossref
Jitendra Gupta, Nayana Vaval & Sourav Pal. (2013) A Lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory. The Journal of Chemical Physics 139:7.
Crossref
Michael Hanrath. 2010. Recent Progress in Coupled Cluster Methods. Recent Progress in Coupled Cluster Methods 175 190 .
Sílvia Osuna, Marcel Swart, Evert Jan Baerends, F. Matthias Bickelhaupt & Miquel Solà. (2009) Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation. ChemPhysChem 10:17, pages 2955-2965.
Crossref
V. Geskin, R. Stadler & J. Cornil. (2009) Multideterminant assessment of mean-field methods for the description of electron transfer in the weak-coupling regime. Physical Review B 80:8.
Crossref
Anna Engels-Putzka & Michael Hanrath. (2009) Multi-reference coupled-cluster study of the potential energy surface of the hydrogen fluoride dissociation including excited states. Journal of Molecular Structure: THEOCHEM 902:1-3, pages 59-65.
Crossref
Michael Hanrath & Anna Engels-Putzka. (2008) A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps. Theoretical Chemistry Accounts 122:3-4, pages 197-206.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.