Core positioning and functions

Main functions: Provides intuitive molecular construction (2D/3D), computational parameter settings (functionals, basis sets, COSMO solvent models, etc.), job submission (local/remote clusters), result monitoring and visualization (orbital, electron density, spectra, color prediction, etc.).

Key features: Supports RI-DFT/MP2 acceleration settings, automatic calculation of redox potential/recombination energy, DRC/IRC reaction path tracking, UV-Vis absorption/emission color prediction, half-value exchange (senex) option enabled, seamless integration with COSMO-RS workflows

Main Enhancements in the 2023 Version (Based on Concurrent TURBOMOLE Updates)

1. Expanded computing power: Added support for r2SCAN-3c functionals, one-click calculation of redox potential and recombination energy, and DRC/IRC dynamic reaction coordinate operation types.

2. Efficiency optimization: Integrates semi-value exchange (senex) algorithm options to accelerate hybrid functional/TDDFT computation; Support for alternative SCF solvers (such as ARH) to improve convergence.

3. Visualization enhancement: Unit conversion of density map (atomic unit ↔eV), RGB color prediction for absorbed/emitted light, labels and measurement values displayed in gradient viewers.

4. Workflow integration: Better supports the complete workflow from structural pre-optimization (xTB parallel) to exporting COSMO files for COSMOtherm's use