: Inherited the Gaussian 16 default of Integral=(UltraFine,Acc2E=12) , which provides higher precision (10⁻¹² vs 10⁻¹⁰ in G09) for DFT optimizations in solution .
Revision C.01 brought several scientific modeling improvements to the Gaussian suite: Electronic Spectroscopy: It includes advanced features for simulating vibrationally-resolved UV-Vis absorption spectra , often demonstrated using molecules like anisole [25, 26]. Geometry Optimization: gaussian 16 revision c.01
| Feature | Route keyword | Notes | |---------|---------------|-------| | DFT-D3(BJ) | EmpiricalDispersion=GD3BJ | Becke-Johnson damping; more accurate for non-covalent interactions. | | RIJCOSX (HFX) | RIJCOSX | Speeds up HF exchange in hybrid functionals (e.g., B3LYP). | | PCM improvements | SCRF=(Solvent=water,Read) | Better convergence for large solutes. | | ONIOM with ECP | ONIOM | Better QM/MM electrostatics handling. | | GenECP | GenECP | User-specified basis sets and pseudopotentials; reading order clarified. | | | RIJCOSX (HFX) | RIJCOSX | Speeds
Revision C.01 continues the Gaussian 16 tradition of modeling complex molecular systems using quantum mechanical laws. Key features include: Standardized Workflow Integration | | GenECP | GenECP | User-specified basis
This revision supports a wide range of architectures, including x86_64, IA32, Power, and ARM on Linux, AIX, and macOS [10]. Parallel Computing: It utilizes the