Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method |
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| Institution: | 1. Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller University Jena, Helmholtzweg 4, 07743 Jena, Germany;2. Leibniz Institute of Photonic Technology, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany;3. Department of Chemical Physics, Lund University, Getingevägen 60, 22241 Lund, Sweden;1. Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, 10691 Stockholm, Sweden;2. V. D. Kuznetsov Siberian Physical-Technical Institute at National Research Tomsk State University, 634050 Tomsk, Russia;3. Department of Chemistry and Nano-Material Science, Bohdan Khmelnytsky National University, 18031 Cherkasy, Ukraine;1. Laboratoire de NanoMédecine, Imagerie et Thérapeutique EA 4662, UFR Sciences & Techniques, CHU Jean Minjoz, Université de Franche-Comté, 25030 Besançon Cedex, France;2. Institut FEMTO-ST, UMR CNRS 6174, Département MN2S, Pôle Universitaire, 4 place Tharradin, BP 71427, 25211 Montbéliard Cedex, France;3. Institut Jean Lamour, UMR 7198 CNRS – Université de Lorraine, Parc de Saurupt, CS 50840, 54011 Nancy Cedex, France;4. INSERM, UMR866, Lipides Nutrition Cancer, Facultés de Médecine et de Pharmacie, Université de Bourgogne, 7 Bd Jeanne d’Arc, Dijon F-21079, France |
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| Abstract: | A method of calculating analytical energy gradient of high-spin multiplet state by the SAC-CI (symmetry-adapted-cluster configuration-interaction) method is developed and implemented. This method is expected to be a powerful tool in studying the dynamics and properties of molecules having high spin-multiplicities. Good performance of this method is shown for the quartet states of BH+ and C2+ and for the quintet states of C2. The SAC-CI general-R method is also extended to the high-spin states, and proved to be useful especially for calculating accurate adiabatic excitation energies of the systems having quasi-degenerate orbital structure. |
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