Gaussian 16 Revision C.01 -

Large-scale jobs using high-basis sets often suffer from Input/Output (I/O) bottlenecks. Rev C.01 optimizes the handling of large scratch files ( .rwf ), reducing disk read/write times. It also features improved dynamic memory allocation ( %Mem ), preventing premature job termination during intense coupled-cluster or frequency calculations. Solvation Model Improvements

| Method plus Basis Set | Rev B.01 Time (min) | Rev C.01 Time (min) | Speedup | |-----------------------|---------------------|---------------------|---------| | B3LYP-D3/def2-TZVP | 124 | 112 | 11% | | ωB97X-V/def2-TZVPPD | 312 | 278 | 12% | | RI-MP2/cc-pVTZ | 445 | 331 | 34% | | CCSD(T)/cc-pVDZ | 1,520 | 1,408 | 8% | gaussian 16 revision c.01

Revision C.01 brings major analytical power to excited state investigations. The inclusion of analytic second derivatives for Time-Dependent Density Functional Theory (TD-DFT) enables the prediction of vibrational frequencies, IR and Raman spectra for excited states, as well as performing transition state optimizations and IRC (Intrinsic Reaction Coordinate) calculations. Furthermore, analytic gradients for EOMCC (Equation-of-Motion Coupled Cluster) allow for geometry optimizations of excited states with high-level correlation methods. Large-scale jobs using high-basis sets often suffer from

This rich data extraction bridges raw quantum outputs directly into machine-learning frameworks or custom population analysis code. Optimized Memory Routines Solvation Model Improvements | Method plus Basis Set