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features [2021/05/28 19:13]
agustin_aucar
features [2021/09/17 10:13] (current)
aspg
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   * EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal)   * EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal)
-       * Reference: ​coming soon+       * Reference: ​L. Halbert, M. L. Vidal, A. Shee, S. Coriani, A. S. P. Gomes //​Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian//​[[https://​doi.org/​10.1021/​acs.jctc.0c01203|J. Chem. Theory Comput. 17 (2021), 3583]]
        * Manual: see keywords under [[http://​diracprogram.org/​doc/​release-19/​manual/​wave_function/​relccsd.html#​ccproj|"​*CCPROJ"​]]        * Manual: see keywords under [[http://​diracprogram.org/​doc/​release-19/​manual/​wave_function/​relccsd.html#​ccproj|"​*CCPROJ"​]]
   * Python interface of DIRAC with [[https://​github.com/​bsenjean/​Openfermion-Dirac|Openfermion]] (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .   * Python interface of DIRAC with [[https://​github.com/​bsenjean/​Openfermion-Dirac|Openfermion]] (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .
features.txt · Last modified: 2021/09/17 10:13 by aspg