Search Results - "Andersen, Josefine H"

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory by Andersen, Josefine H., Coriani, Sonia, Hättig, Christof

“…Coupled cluster response theory offers a path to high-accuracy calculations of spectroscopic properties, such as magnetic circular dichroism (MCD). However,…”
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Cherry-Picking Resolvents: Recovering the Valence Contribution in X‑ray Two-Photon Absorption within the Core–Valence-Separated Equation-of-Motion Coupled-Cluster Response Theory by Andersen, Josefine H., Nanda, Kaushik D., Krylov, Anna I., Coriani, Sonia

“…Calculations of first-order response wave functions in the X-ray regime often diverge within correlated frameworks such as equation-of-motion coupled-cluster…”
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TURBOMOLE: Today and Tomorrow by Franzke, Yannick J., Holzer, Christof, Andersen, Josefine H., Begušić, Tomislav, Bruder, Florian, Coriani, Sonia, Della Sala, Fabio, Fabiano, Eduardo, Fedotov, Daniil A., Fürst, Susanne, Gillhuber, Sebastian, Grotjahn, Robin, Kaupp, Martin, Kehry, Max, Krstić, Marjan, Mack, Fabian, Majumdar, Sourav, Nguyen, Brian D., Parker, Shane M., Pauly, Fabian, Pausch, Ansgar, Perlt, Eva, Phun, Gabriel S., Rajabi, Ahmadreza, Rappoport, Dmitrij, Samal, Bibek, Schrader, Tim, Sharma, Manas, Tapavicza, Enrico, Treß, Robert S., Voora, Vamsee, Wodyński, Artur, Yu, Jason M., Zerulla, Benedikt, Furche, Filipp, Hättig, Christof, Sierka, Marek, Tew, David P., Weigend, Florian

“…TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and…”
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Probing Molecular Chirality of Ground and Electronically Excited States in the UV–vis and X‑ray Regimes: An EOM-CCSD Study by Andersen, Josefine H, Nanda, Kaushik D, Krylov, Anna I, Coriani, Sonia

“…We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion…”
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Linear Response Properties of Solvated Systems: A Computational Study by Goletto, Linda, Gómez, Sara, Andersen, Josefine H, Koch, Henrik, Giovannini, Tommaso

“…We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent…”
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eT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods by Folkestad, Sarai D, Kjønstad, Eirik F, Myhre, Rolf H, Andersen, Josefine H, Balbi, Alice, Coriani, Sonia, Giovannini, Tommaso, Goletto, Linda, Haugland, Tor S, Hutcheson, Anders, Høyvik, Ida-Marie, Moitra, Torsha, Paul, Alexander C, Scavino, Marco, Skeidsvoll, Andreas S, Tveten, Åsmund H, Koch, Henrik

“…The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted…”
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