Gaussian 16 Revision C.01 !new!

Capabilities for predicting Anharmonic Vibrational Vibrational-Rotational Coupling, crucial for matching experimental IR and Raman data.

AMBER, EFF, and UFF force fields for hybrid QM/MM modeling.

Memory management on high-core-count processors (e.g., AMD EPYC and Intel Xeon Scalable processors) is streamlined to prevent bottlenecks. 3. Expanded Functional and Basis Set Compatibility gaussian 16 revision c.01

An issue where the program underestimated memory requirements for

: Corrected minor parsing bugs associated with complex, multi-step job inputs containing user-defined non-standard basis sets. Avoid hyperthreading cores

: The Self-Consistent Reaction Field (SCRF) methods, including the Polarizable Continuum Model (PCM), feature tightened internal thresholds. This prevents structural oscillations during long-range solvent-mediated transitions. Enhanced ONIOM Implementations

Optimized allocation routines prevent segmentation faults when running large-scale calculations on nodes with high core densities. preventing coordinate mismatch errors upon resumption.

: Set %NProcShared to match the physical core count of your hardware. Avoid hyperthreading cores, as they degrade quantum chemistry calculation speeds.

: Improved the robustness of reading checkpoint files ( .chk ) for fragmented or interrupted geometry optimizations, preventing coordinate mismatch errors upon resumption.