Using ONIOM(DFT:AMBER) with Rev. C.01’s improved electrostatics, researchers reproduced the experimental barrier for Compound I hydrogen abstraction within 1.2 kcal/mol – previously a 4.5 kcal/mol error.
No version is perfect. Expert users should be aware of: gaussian 16 revision c.01
The combination of memory efficiency, parallel speedups, GPU maturity, and robust error handling makes Gaussian 16 Revision C.01 the most reliable release since Gaussian 09 Rev. E.01. Using ONIOM(DFT:AMBER) with Rev
: Increased the limit on the number of occupied orbitals in Generalized Valence Bond (GVB) code to 1,000. System Requirements for Rev. C.01 Linux (x86_64) Windows (G16W 64-bit) Disk Space 2–3 GB for binaries 1.5 GB storage + 2 GB scratch 800 MB default (4 GB+ per core recommended) Swap Space System managed RedHat or SuSE (original media releases) Windows 7, 8, 10, 11 or how to use the new scripting utilities Gaussian 16 Rev. C.01/C.02 Release Notes | Gaussian.com 31 Aug 2022 — Expert users should be aware of: The combination
While major version leaps (like G09 to G16) introduce entirely new functional categories, "Revision C" updates are typically where the software reaches its peak stability. In C.01, Gaussian Inc. addressed several critical areas: 1. Performance and Parallelization
: Ability to optimize excited state geometries and perform IRC calculations on the S1cap S sub 1 potential energy surface using TD-DFT. Technical Specifications Limit/Default Max Atoms Max Basis Functions 10,000 (Internal NBO 3) Default SCRF Symmetric IEFPCM Input Files .gjf or .com
: Active space capabilities were enhanced, making spaces of up to 16 orbitals feasible for specific molecular systems, particularly for calculations exceeding
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