Open-Shell SCF-CI Calculations for Radical Cations of Dihydroxynaphthalenes with C2vand C2hSymmetry
نویسندگان
چکیده
منابع مشابه
Radical Cations?
The electron impact-induced fragmentation of 2,2-dimethyland 2-ethyI-l,findandione, 1 and 2, and their isomers, 3-isopropylideneand 3-propylidenephthalide, 3 and 4, respectively, was studied in detail by mass-analysed ion kinetic energy (MIKE) and collision-induced dissociation (CID-MIKE) spectrometry, including 'H and I3Clabelled analogues of 1 and 2. In all regimes of internal energy, the mol...
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V. Somà,1,2,* C. Barbieri,3,† and T. Duguet4,5,‡ 1Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt, Germany 2ExtreMe Matter Institute EMMI, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt, Germany 3Department of Physics, University of Surrey, Guildford GU2 7XH, United Kingdom 4CEA–Saclay, IRFU/Service de Physique Nucléaire, F-91191 Gif-sur-Yvette, F...
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We have incorporated MPI based parallelism with dynamic load balance into the Hartree–Fock and DFT modules of Q-Chem. A series of benchmark calculations consisting of both single point energy and gradient calculations were carried out to gauge the performance of the parallel modules. Calculations were carried out on two different parallel computers, namely a shared memory Silicon Graphics Origi...
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ژورنال
عنوان ژورنال: Acta Physica Polonica A
سال: 1991
ISSN: 0587-4246,1898-794X
DOI: 10.12693/aphyspola.80.29