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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)