CORDIS Project
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This project focuses on calculating vibrational spectra of molecular crystals using a quantum-mechanical embedding approach. It aims to improve the accuracy and efficiency of vibrational property calculations, which are essential for understanding molecular interactions.
By this project, the routine calculation of anharmonic vibrational spectra and properties for practically relevant molecular crystals will be enabled via the usage of a quantum-mechanical (QM:QM) embedding approach.
All monomers and relevant dimers are treated with a high-level method, while the fully periodic system is considered at a lower level.
Highly accurate vibrational spectra can be obtained for small molecular systems with benchmark CCSD(T) utilizing second-order vibrational perturbatio…
UNIVERSITAET GRAZ
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