Papers involving OpenRSP
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.
2018
[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) |
2017
[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) |
[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) |
2016
[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) |
[Cornaton2016-2] | Complete analytic anharmonic hyper-Raman scattering spectra
Cornaton, Yann; Ringholm, Magnus; Ruud, Kenneth
PCCP 18 (32), 22331 (2016) |
[Cornaton2016] | Analytic calculations of anharmonic infrared and Raman vibrational spectra
Cornaton, Yann; Ringholm, Magnus; Louant, Orian; et al.
PCCP 18 (5) 4201 (2016) |
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) |
[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) |
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) |
[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) |
[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) |
[Ringholm2014] | A General, Recursive, and Open-Ended Response Code
Ringholm, Magnus; Jonsson, Dan; Ruud, Kenneth
J. Comput. Chem. 35 (8), 622 (2014) |
2008
[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) |