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The HOOD project focuses on developing a computational tool that uses advanced quantum chemical methods to simulate molecular vibrations. By employing multilevel techniques, it aims to enhance the accuracy and efficiency of studying larger molecular systems, facilitating deeper insights into vibrational spectroscopy.
Spectroscopy involving molecular vibrations is an important class of experimental techniques, and accurate simulation tools based on computational quantum chemistry can greatly enhance our understanding and interpretation of the observed phenomena in these experiments.
The most accurate quantum chemical methods are, however, very computationally expensive when applied to a full molecular system.
Multilevel methods represent a promising approach for applying such accurate quantum chemical theory…
UNIVERSITETET I TROMSOE - NORGES ARKTISKE UNIVERSITET
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