This is a list of scientific articles where OpenRSP is involved in some capacity, either pertaining to theoretical development related to the core functionality or related functionality, or as having been applied to produce computational results.
- Anelli2017
Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals Anelli, Marco; Ringholm, Magnus; Ruud, Kenneth Mol. Phys. 115 (1-2), 241 (2017)
- Cornaton2016
Analytic calculations of anharmonic infrared and Raman vibrational spectra Cornaton, Yann; Ringholm, Magnus; Louant, Orian; et al. PCCP 18 (5) 4201 (2016)
- Cornaton2016-2
Complete analytic anharmonic hyper-Raman scattering spectra Cornaton, Yann; Ringholm, Magnus; Ruud, Kenneth PCCP 18 (32), 22331 (2016)
- DiRemigio2017
Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation Di Remigio, Roberto; Beerepoot, Maarten T. P.; Cornaton, Yann; et al. PCCP 19 (1), 366 (2017)
- Friese2015
Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements Friese, Daniel H.; Beerepoot, Maarten T. P.; Ringholm, Magnus; et al. J. Chem. Theory Comput. 11 (3), 1129 (2015)
- Friese2015-2
Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets Friese, Daniel H.; Ringholm, Magnus; Gao, Bin; et al. J. Chem. Theory Comput. 11 (10), 4814 (2015)
- Gao2014
Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules Gao, Bin; Ringholm, Magnus; Bast, Radovan; et al. J. Phys. Chem. A 118 (4), 748 (2014)
- Morgan2018
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde, Morgan, W. James; Matthews, Devin A.; Ringholm, Magnus; et al. J. Chem. Theory Comput. 14 (3), 1333 (2018)
- Olsen2020
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems, Olsen, J. Magnus O.; Reine, Simen; et al. J. Chem. Phys. 152, 214115 (2020)
- Ringholm2014
A General, Recursive, and Open-Ended Response Code Ringholm, Magnus; Jonsson, Dan; Ruud, Kenneth J. Comput. Chem. 35 (8), 622 (2014)
- Ringholm2014-2
Analytic cubic and quartic force fields using density-functional theory Ringholm, Magnus; Jonsson, Dan; Bast, Radovan; et al. J. Chem. Phys. 140 (3), 034103 (2014)
- Ringholm2014-3
Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients Ringholm, Magnus; Bast, Radovan; Oggioni, Luca; et al. J. Chem. Phys. 141 (13), 134107 (2014)
- Steindal2016
Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T. P.; Ringholm, Magnus; et al. PCCP 18 (40), 28339 (2016)
- Thorvaldsen2008
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; et al. J. Chem. Phys. 129 (21), 214108 (2008)