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Multireferencni CC vypocty s pouzitim optimalizovanych virtualnich orbitalu
Multireference CC calculations using optimized virtual orbitals
Multireferenční CC výpočty s použitím optimalizovaných virtuálních orbitalů
bachelor thesis (DEFENDED)
Advisor: Pittner, Jiří
Date Issued: 2011
Date of defense: 21. 06. 2011
Faculty / Institute: Přírodovědecká fakulta / Faculty of Science
Abstract: Metóda viazaných klastrov(z ang. Coupled Cluster CC) bola pôvodne vyvinutá Hermannom Kümmlom pre potreby jadrovej fyziky. Následne po Čížkovej a Paldusového úprave sa stala použiteľnou i pre oblasť teoretickej chémie. V ...
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 ...
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 ...