 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 3]](ug5015fig3mag.jpg)
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Figure 3
Complexation-induced shifts of the excitation energy (Δ∊emb[ρB]) for eight chromophores hydrogen-bonded to GlyGly. For each complex, FDET calculations are made [embedded ADC(2)] using as ρB(r) the electron density of GlyGly obtained from three different methods: Hartree–Fock (λJ = 0) or CCSD for the isolated GlyGly, or density reconstructed from X-ray structure factors for the GlyGly molecular crystal at λJ = 1. Reference values (Δ∊ref) are obtained from ADC(2) calculations for the whole complex. |
![[Figure 3]](ug5015fig3.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
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