ORCA — расчёт UV-Vis спектров методом TD-DFT

★ 7.5 · general

orca-uv-vis is a Claude Code skill that generates ORCA input files for TD-DFT UV-Vis calculations and post-processes the output into a Gaussian-broadened absorption spectrum. The workflow spans two stages: building an input file with fixed settings — CAM-B3LYP functional, DEF2-TZVP basis, full TD-DFT with 30 roots, and inline CPCM solvation — followed by parsing the ORCA 6.x output and plotting the spectrum. For HPC runs, the skill supports job submission to the Expanse cluster via the graph-based CatGo workflow engine using the dedicated `orca_uvvis` node type. Before generating the input, it asks the user for an optimized XYZ geometry path, solvent, charge, and multiplicity, and flags that 30-root def2-TZVP TD-DFT is computationally expensive. Useful for simulating molecular electronic absorption spectra and analyzing oscillator strengths and excited-state transitions.