1C-NOCIS 2eOS was implemented in a development version of QChem 6.1 and will be available in the next public release. 82 Calculations were carried out with different aug-pcX-n (n = 1 -4) basis sets on the atoms associated with the K-edge of interest, with an augpcseg-1 basis on the remaining atoms. 83 Scalar relativistic effects are incorporated via the X2C model. The geometry for the preliminary calculations on water is the experimental one listed in the Computational Chemistry Comparison and Benchmark Data Base (CCCBDB)
of the National Institute of Standards and Technology (NIST). 84 The geometry used for the calculations on thymine, provided in the literature, 5 was optimized to the ground state at the CCSD(T) / aug-cc-pVDZ level. Two NAMD trajectories on acetylacetone for proof-ofconcept spectral simulation were carried out using the augmented fewest-switches surfacehopping (AFSSH) algorithm. 85 They were initiated on the first π -→ π * state from the ground state geometry, optimized at the HF level and carried out with CIS with the aforementioned basis set combination, for consistency of the dynamics with the NEXAS calculations.
of the National Institute of Standards and Technology (NIST). 84 The geometry used for the calculations on thymine, provided in the literature, 5 was optimized to the ground state at the CCSD(T) / aug-cc-pVDZ level. Two NAMD trajectories on acetylacetone for proof-ofconcept spectral simulation were carried out using the augmented fewest-switches surfacehopping (AFSSH) algorithm. 85 They were initiated on the first π -→ π * state from the ground state geometry, optimized at the HF level and carried out with CIS with the aforementioned basis set combination, for consistency of the dynamics with the NEXAS calculations.
