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When publishing research using this specific build, the Official Gaussian Citation should reflect the revision:
: 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 gaussian 16 revision c.01
extensions and must include a "route section" initiated by a sign to define keywords (e.g., # B3LYP/6-31G(d) Opt Freq ) [2, 18, 41]. Output Files: Generates detailed (.log) and checkpoint files When publishing research using this specific build, the
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 Output Files: Generates detailed (
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