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. Author manuscript; available in PMC: 2022 Jun 10.
Published in final edited form as: Photochem Photobiol. 2021 Feb 13;97(2):243–269. doi: 10.1111/php.13372

Fig. 11.

Fig. 11.

Reliability of interpolated PES: contour maps of the interpolated S0 and S1 state surfaces (solid lines) of the PYP chromophore in comparison with the reference quantum chemical data (dashed lines). Energy values are denoted in eV units. The contours were drawn by varying a torsional angle and its coupled bond length around the S0-optimized geometry as denoted with the molecular structure. The interpolation data points were sampled in an iterative manner by adopting excited-state molecular dynamics simulations. The size of the interpolation data set was 2100.