Permalink
Branch: master
Find file Copy path
Fetching contributors…
Cannot retrieve contributors at this time
29 lines (16 sloc) 1.52 KB

Theoretical background

We are working on a documentation of the OpenRSP core routines and its application programming interface (API), and this, together with a introduction of the underlying theory of OpenRSP intended to be accessible, will be made available on this website once ready.

In the meantime, for a technical explanation of the theoretical background of OpenRSP, the following references may prove informative:

The paper describing the version of response theory upon which OpenRSP is based.

  • Andreas J. Thorvaldsen, Kenneth Ruud, Kasper Kristensen, Poul Jørgensen and Sonia Coriani, J. Chem. Phys. 129, 214108 (2008)

Describes a recursive algorithmic approach for the calculation of response properties:

  • Magnus Ringholm, Dan Jonsson and Kenneth Ruud, J. Comput. Chem. 35, 622-633 (2014)

Describes a recursive algorithmic approach for the calculation of single residues of response functions that can be used to obtain multiphoton absorption matrix elements:

  • Daniel H. Friese, Maarten T. P. Beerepoot, Magnus Ringholm and Kenneth Ruud, J. Chem. Theory Comput. 11, 1129-1144 (2015)

Describes a recursive algorithmic approach for the calculation of single residues of response functions that contain perturbations which affect the basis set (please note that this functionality is not yet implemented in the latest version of OpenRSP):

  • Daniel H. Friese, Magnus Ringholm, Bin Gao and Kenneth Ruud, J. Chem. Theory Comput. 11 (10), 4814 (2015)