Bağlanmış Küme Yöntemleri için Yerelleştirilmiş Doğal Orbitaller
Uyar, Ali Kaan
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It is known that Coupled-Cluster Singles and Doubles with Perturbative Triples, [CCSD(T)], which is used to calculate the molecular properties of chemical systems, provide very accurate results. The computational cost and time of the CCSD(T) method can be reduced with the Localized Pair Natural Orbitals (LPNO) approach. Previous studies that using this approach are available in the literature. To reach the macromolecular level, the LPNO approach can be combined with molecular fragmentation (MF) approaches. This study is aimed to calculate the properties of large molecular systems with high accuracy and efficiency by using LPNO-CCSD and LPNO-CCSD(T) methods and molecular fragmentation approach together.