Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF referenc...

Полное описание

Библиографические подробности

Главный автор:	Bachorz, Rafal A.
Формат:	Online
Язык:	английский
Опубликовано:	KIT Scientific Publishing 2021
Предметы:	QD1-999 coupled-cluster theory explicit correlation transition-state theory CCSD thema EDItEUR::P Mathematics and Science::PN Chemistry
Online-ссылка:	35007
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