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libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

https://doi.org/10.1002/wcms.1595

Plasser, Felix; Krylov, Anna I.; Dreuw, Andreas (July 2022, WIREs Computational Molecular Science)

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CAP/EA-ADC method for metastable anions: Computational aspects and application to π * resonances of norbornadiene and 1,4-cyclohexadiene

https://doi.org/10.1063/5.0057737

Dempwolff, Adrian L.; Belogolova, Alexandra M.; Sommerfeld, Thomas; Trofimov, Alexander B.; Dreuw, Andreas (August 2021, The Journal of Chemical Physics)

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Twisting and bending photo-excited phenylethynylbenzenes – a theoretical analysis

https://doi.org/10.1039/d0cp01662d

Hodecker, Manuel; Driscoll, Alexis M.; Bunz, Uwe H.; Dreuw, Andreas (May 2020, Physical Chemistry Chemical Physics)

Oligo(phenylethynyl)benzenes are a family of compounds that exhibit a rich photochemistry changing dramatically with different orientation of a phenyl group in the molecule. Quantum-chemical calculations have been performed to investigate different members of this family of compounds and compared to previous experimental and theoretical studies. 1,4-Bis(phenylethynyl)benzene (BPEB) has different optical properties than its smaller relative diphenylacetylene; however, upon twisting an outer phenyl ring of BPEB, its photochemistry becomes very similar. Fluorine substituents at the central benzene ring are shown to have only small effects on the optical properties of BPEB.
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OpenMolcas: From Source Code to Insight

https://doi.org/10.1021/acs.jctc.9b00532

Fdez. Galván, Ignacio; Vacher, Morgane; Alavi, Ali; Angeli, Celestino; Aquilante, Francesco; Autschbach, Jochen; Bao, Jie J.; Bokarev, Sergey I.; Bogdanov, Nikolay A.; Carlson, Rebecca K.; et al (October 2019, Journal of Chemical Theory and Computation)

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

https://doi.org/10.1063/5.0055522

Epifanovsky, Evgeny; Gilbert, Andrew T.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; et al (August 2021, The Journal of Chemical Physics)

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