Fixes to rare memory leak issues when running exceptionally long trajectories or complex ONIOM calculations.
He had first met the software in a physics lab that smelled of solder and stale coffee, where time moved in long, patient loops around glowing monitors. The program’s name sat on the splash screen in cold, pixel-perfect type: Gaussian 16. Revision C.01. To everyone else it was an instrument—an engine for calculating the shapes and energies of molecules, for bending the invisible rules of quantum mechanics into numbers. To Mira it was a map that promised to translate the quiet algebra of the world into a language she could finally understand. gaussian 16 revision c.01
: Complete Active Space Self-Consistent Field (CASSCF) calculations are now feasible for active spaces up to 16 orbitals, depending on the system. This allows for more accurate treatment of transition metals and excited states in larger molecular frameworks. Geometric Flexiblity Fixes to rare memory leak issues when running
One of the primary drivers behind Revision C.01 is the optimization for newer processor architectures. Gaussian has always been highly sensitive to CPU instructions (like AVX-2 and AVX-512). This revision includes: Revision C
Gaussian 16 Revision C.01, released in July 2019, is a significant update focusing on and refined computational accuracy . It notably introduced support for NVIDIA V100 (Volta) GPUs and required an upgrade to Linda 9.2 for network parallel processing . Key Technical Enhancements
If you are currently using an older version (like Rev A.03 or B.01), upgrading to is highly recommended if you:
Rev C.01 corrects an oscillator strength bug present in Rev A.02 for PCM/TD-DFT.