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National Repository of Grey Literature 2 records found  Search took 0.00 seconds. 
Multireference CC calculations using optimized virtual orbitals
 Lang, Jakub ; Pittner, Jiří (advisor) ; Uhlík, Filip (referee)
i Abstract The aim of this work is to test the performance of multireference methods using the truncated virtual orbital space as a result when OVOS method is employed. As a guess function, the OVOS wave function is used for the calculations of the two-determinantal state of a quasi-degenerate system. The resulting energies are investigated for different truncation of the virtual orbital space.
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Multireference coupled cluster study of energy splitting between singlet and triplet state of oxyallyl diradical
 Šimsa, Daniel ; Pittner, Jiří (advisor) ; Fišer, Jiří (referee)
In the present work the energy gap between low-lying singlet and triplet electronic states are studied using Brillouin-Wigner and Mukherjee multireference coupled cluster methods. The calculated energy gaps and vibration states are compared with experimen- tal data of photoelectron spectra reported recently in [1]. 1
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