Publikationen

Zeitschriftenartikel (9)

2021
Zeitschriftenartikel
Helmich-Paris, B. A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods. The Journal of Chemical Physics 2021, 154.
Zeitschriftenartikel
Helmich-Paris, B. Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods. International Journal of Quantum Chemistry 2021, 121.
2020
Zeitschriftenartikel
Saue, T.; Bast, R.; Pereira Gomes, A. S.; Jensen, H. J. A.; Visscher, L.; Aucar, I. A.; Di Remigio, R.; Dyall, K. G.; Eliav, E.; Fasshauer, E.; Fleig, T.; Halbert, L.; Hedegård, E. D.; Helmich-Paris, B.; Iliaš, M.; Jacob, C. R.; Knecht, S.; Laerdahl, J. K.; Vidal, M. L.; Nayak, M. N.; Olejniczak, M.; Haugaard Olsen, J. M.; Pernpointner, M.; Senjean, B.; Shee, A.; Sunaga, A.; van Stralen, J. N. P. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics 2020, 152.
Zeitschriftenartikel
Balasubramani, S. G.; Chen, G. P.; Coriani, S.; Diedenhofen, M.; Frank, M. S.; Franzke, Y. J.; Furche, F.; Grotjahn, R.; Harding, M. E.; Hättig, C.; Hellweg, A.; Helmich-Paris, B.; Holzer, C.; Huniar, U.; Kaupp, M.; Marefat Khah, A.; Karbalaei Khani, S.; Müller, T.; Mack, F.; Nguyen, B. D.; Parker, S. M.; Perlt, E.; Rappoport, D.; Reiter, K.; Roy, S.; Rückert, M.; Schmitz, G.; Sierka, M.; Tapavicza, E.; Tew, D. P.; van Wüllen, C.; Voora, V. K.; Weigend, F.; Wodyński, A.; Yu, J. M. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. The Journal of Chemical Physics 2020, 152.
2019
Zeitschriftenartikel
Helmich-Paris, B. Benchmarks for Electronically Excited States with CASSCF Methods. Journal of Chemical Theory and Computation 2019, 15, 4170–4179.
Zeitschriftenartikel
Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry 2019, 40, 1463–1470.
Zeitschriftenartikel
Helmich-Paris, B. CASSCF linear response calculations for large open-shell molecules. The Journal of Chemical Physics 2019, 150.
Zeitschriftenartikel
Helmich-Paris, B.; Repisky, M.; Visscher, L. Relativistic Cholesky-decomposed density matrix MP2. Chemical Physics 2019, 518, 38–46.
2018
Zeitschriftenartikel
Viswanatha, C. B.; Helmich-Paris, B.; Hättig, C. Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2. Physical Chemistry Chemical Physics 2018, 20, 21051–21061.
Zur Redakteursansicht