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Benjamin Helmich-Paris
Benjamin Helmich-Paris
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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ...
The Journal of chemical physics 152 (18), 184107, 2020
3482020
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 204104, 2020
1302020
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
B Helmich, C Hättig
The Journal of chemical physics 139 (8), 084114, 2013
1062013
Local explicitly correlated second-and third-order Møller–Plesset perturbation theory with pair natural orbitals
C Hättig, DP Tew, B Helmich
The Journal of Chemical Physics 136 (20), 204105, 2012
972012
Local pair natural orbitals for excited states
B Helmich, C Hättig
The Journal of chemical physics 135 (21), 214106, 2011
932011
Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
DP Tew, B Helmich, C Hättig
The Journal of chemical physics 135 (7), 074107, 2011
902011
A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs
G Schmitz, B Helmich, C Haettig
Molecular Physics 111 (16-17), 2463-2476, 2013
672013
A pair natural orbital based implementation of ADC (2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules
B Helmich, C Hättig
Computational and Theoretical Chemistry 1040, 35-44, 2014
542014
CASSCF linear response calculations for large open-shell molecules
B Helmich-Paris
Journal of Chemical Physics 150 (7), 174121, 2019
262019
Similarity recognition of molecular structures by optimal atomic matching and rotational superposition
B Helmich, M Sierka
Journal of Computational Chemistry 33 (2), 134-140, 2012
222012
Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators
B Helmich-Paris, L Visscher
Journal of Computational Physics 321, 927-931, 2016
202016
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function
C Kollmar, K Sivalingam, B Helmich-Paris, C Angeli, F Neese
Journal of Computational Chemistry 40 (14), 1463-1470, 2019
182019
An improved chain of spheres for exchange algorithm
B Helmich-Paris, B de Souza, F Neese, R Izsák
The Journal of Chemical Physics 155 (10), 104109, 2021
162021
Spin-free CC2 implementation of induced transitions between singlet ground and triplet excited states
B Helmich-Paris, C Hattig, C van Wüllen
Journal of Chemical Theory and Computation 12 (4), 1892-1904, 2016
152016
Structure and properties of bimetallic titanium and vanadium oxide clusters
B Helmich, M Sierka, J Döbler, J Sauer
Physical Chemistry Chemical Physics 16 (18), 8441-8447, 2014
152014
Benchmarks for electronically excited states with CASSCF methods
B Helmich-Paris
Journal of chemical theory and computation 15 (7), 4170-4179, 2019
122019
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods
B Helmich‐Paris
International Journal of Quantum Chemistry 121 (3), e26559, 2021
112021
Relativistic Cholesky-decomposed density matrix MP2
B Helmich-Paris, M Repisky, L Visscher
Chemical Physics 518, 38-46, 2019
102019
Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians
B Helmich-Paris, M Repisky, L Visscher
The Journal of Chemical Physics 145 (1), 014107, 2016
102016
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods
B Helmich-Paris
The Journal of Chemical Physics 154 (16), 164104, 2021
72021
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Artículos 1–20