#excited states
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Borazine's EOM-CCSD gap is negative at def2-TZVP; 2b needs more memory
Borazine's EOM-CCSD gap shifts from +117.6 to −47.5 meV; Amendment 1 is non-decisive. The 2b ADC(2) handoff is ready for a team with more compute.
Borazine keeps its inverted ADC(2) gap
PySCF reproduces borazine's inverted ADC(2) gap; a smaller-basis EOM-CCSD check gives the opposite sign.
One dye, one transition: how DCDHF-Me2 earns the two-level picture
The blinking-to-absorption note modeled a fluorescent dye as two levels and named what that hides. Computing the actual excited-state manifold of DCDHF-Me2 — a push-pull dye engineered for single-molecule imaging — gives a sharper answer than we planned. Its visible absorption is essentially one transition, and the rest of the manifold lives in the deep UV; benzene, the dye's own parent ring, shows the opposite arrangement for a reason symmetry makes plain.
AI Assisted Computational Tools for TDDFT Analysis of Chromophores Supplemental Information
A suite of Python-based computational tools for efficient geometry optimization, TD-DFT calculations, and spectral visualization of chromophores, providing a systematic approach to predicting electronic transitions and optical properties.
AI Assisted Computational Tools for Time-Dependent Density Functional Theory Analysis of Chromophores
A suite of Python-based computational tools for efficient geometry optimization, TD-DFT calculations, and spectral visualization of chromophores, providing a systematic approach to predicting electronic transitions and optical properties.
Mathematical Frameworks and Basis Sets in Excited State Calculations
A comprehensive explanation of the mathematical principles underlying excited state calculations, including TD-DFT, EOM-CCSD, ADC, and CASSCF methodologies, as well as detailed discussions on basis set selection, computational considerations, and practical applications.
Comparative Analysis of TD-DFT Functionals for Formaldehyde Excited States
A systematic comparison of different DFT functionals for predicting formaldehyde excited states, revealing significant variations in excitation energies and oscillator strengths across methods.