This dataset contains scripts and gpaw output files for calculations for the article 'Orbital-optimized 
Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation 
and Self-Interaction Correction'.

Tests concerning the size of the simulation cell, gridspacing among other tests are in the folder 
sizetests, otherwise the calculation for each molecule is in the folder named after the molecule.

The folders named TPSS and SCAN contain calculations using the TPSS and r2SCAN functionals respectively.
The folders named pw contain plane-wave calculations using the PBE functional that were used as an 
initial guess for the r2SCAN calculations. The folders named Real contain PBE calculations using real 
wave functions, and the folders named reallcao contain calculations using PBE with real wave functions 
using LCAO. Folders named sicreal contain calculations using PBE-SIC using real wave functions. The 
folders named complex include complex PBE calculations with PBE and PBE-SIC using both LCAO and a real 
spaced grid (labelled fd). The folders named sicfromlcao and sicfromreal contain PBE-SIC calculations 
with complex wave functions that use lcao calculations and real valued wave functions with a real space
grid as an initial guess respectively.

In some cases, an excitation to a certain state converged for the mixed spin determinant but not for the 
triplet state, or vice versa. In those cases a script (included in a folder named spinflip or something 
similar) is used to use the orbitals obtained in one converged calculation in another calculation with 
the excited electron in the other spin channel.

If there are any questions about this data, please send an email to aes38@hi.is


