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| ===== News ===== | ===== News ===== | ||
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| + | 2020-11-18 New paper: Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes // Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian//[[https://arxiv.org/abs/2011.08549|(arXiv)]] | ||
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| + | 2020-11-02 New paper: Diego Sorbelli, Paola Belanzoni, Trond Saue and Leonardo Belpassi // Ground and excited electronic states of AuH<sub>2</sub> via detachment energies on AuH<sub>2</sub><sup>−</sup> using state-of-the-art relativistic calculations//[[https://doi.org/10.1039/D0CP05204C|PCCP (2020) accepted ]] | ||
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| + | 2020-09-21 New paper: Bruno Senjean, Souloke Sen, Michal Repisky, Gerald Knizia and Lucas Visscher //Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors// [[https://arxiv.org/abs/2009.08671|(arXiv)]] | ||
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| + | 2020-06-13 New paper: Elke Fasshauer: //Effect of spin–orbit coupling on decay widths of electronic decay processes//, J. Chem. Phys. 152, 224307 (2020) [[https://doi.org/10.1063/5.0002243|(electronic version)]] | ||
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| 2020-06-03: The 23rd DIRAC meeting has started. | 2020-06-03: The 23rd DIRAC meeting has started. | ||
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| {{:dm_2020_1.png?direct&200|}}{{:dn_2020_2.png?direct&200|}} | {{:dm_2020_1.png?direct&200|}}{{:dn_2020_2.png?direct&200|}} | ||
| - | 2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https://doi.org/10.1063/5.0004046|(electronic version)]]) | + | 2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https://doi.org/10.1063/5.0004046|(electronic version)]] |
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| 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : // | 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : // | ||
| Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2−</sup>) with relativistic embedding//, International Journal of Quantum Chemistry (2020) e26207 [[https://doi.org/10.1002/qua.26207|(electronic version)]] [[https://arxiv.org/abs/1912.06192|(arXiv)]] | Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2−</sup>) with relativistic embedding//, International Journal of Quantum Chemistry (2020) e26207 [[https://doi.org/10.1002/qua.26207|(electronic version)]] [[https://arxiv.org/abs/1912.06192|(arXiv)]] | ||
| + | {{ :news:qua.v120.21.cover.jpg?nolink&200 |}} | ||
| 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : // | 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : // | ||
| A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//, International Journal of Quantum Chemistry 120 (2020) e26133 [[https://doi.org/10.1002/qua.26133|(electronic version)]] [[https://arxiv.org/abs/1908.00911|(arXiv)]] | A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//, International Journal of Quantum Chemistry 120 (2020) e26133 [[https://doi.org/10.1002/qua.26133|(electronic version)]] [[https://arxiv.org/abs/1908.00911|(arXiv)]] | ||
| {{ :news:qua.v120.8.cover.jpg?nolink&200 |}} | {{ :news:qua.v120.8.cover.jpg?nolink&200 |}} | ||
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| 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations | 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations | ||
start.1591198022.txt.gz · Last modified: 2020/06/03 17:27 by visscher
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