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Analytic energy third derivatives for paired-excited multiconfiguration self-consistent-field wave functions

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← Influence of an external uniform electric field on harmonic vibrational frequencies. Analytic energy second derivatives for closed-shell restricted Hartree–Fock wave functions with an applied uniform electric field

Theoretical study of infrared spectra perturbed by uniform electric fields: A b i n i t i o calculations on H2O, NH3, H2CO, and C2H4 →

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Nil Roig and Omkar Charapale win poster prize at the CBOND2026
Pedro Salvador Elected President of the European Committee for Chemical Bonding
Cover Org. Chem. Front. on a modular family of chiral cavitand receptors: tuning the chiroptical response of achiral fullerene guests
IQCC Science Slam 2026, September 29th 12:30h
PhD defense Clara Sabrià Figueras

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The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. [More]

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