Publikationen

Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.: Extension of the D3 and D4 London dispersion corrections to the full actinides series. Physical Chemistry Chemical Physics 26 (32), pp. 21379 - 21394 (2024)

Helmich-Paris, B.: A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions. The Journal of Chemical Physics 156 (20), 204104 (2022)

Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R.: An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics 155 (10), 104109 (2021)

Helmich-Paris, B.: A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods. The Journal of Chemical Physics 154 (16), 164104 (2021)

Helmich-Paris, B.: Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods. International Journal of Quantum Chemistry 121 (3), e26559 (2021)

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. et al.; 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 152 (20), 204104 (2020)

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. et al.; 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 152 (18), 184107 (2020)

Helmich-Paris, B.: Benchmarks for Electronically Excited States with CASSCF Methods. Journal of Chemical Theory and Computation 15 (7), pp. 4170 - 4179 (2019)

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 40 (14), pp. 1463 - 1470 (2019)

Helmich-Paris, B.: CASSCF linear response calculations for large open-shell molecules. The Journal of Chemical Physics 150 (17), 174121 (2019)

Helmich-Paris, B.; Repisky, M.; Visscher, L.: Relativistic Cholesky-decomposed density matrix MP2. Chemical Physics 518 (2), pp. 38 - 46 (2019)

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 20 (32), pp. 21051 - 21061 (2018)