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Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

✍ Scribed by Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

Book ID
121195014
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
694 KB
Volume
139
Category
Article
ISSN
0021-9606

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## Abstract Molecular vibrations can have a significant influence on gas phase specific optical rotations. Mainly due to the large number of nuclear degrees of freedom in most chiral molecules, theoretical predictions of vibrational corrections quickly become prohibitively expensive. Here, we inves