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My view is that the workstation configurations above are not at all well suited for your desired application.
Projects that require lots of calculations in Gaussian and ORCA benefit greatly from CPUs with high core count, as computations can be parallelised quite efficiently. 24 cores (albeit fast ones) will be quite limiting in this regard.
The memory configuration is also not sufficient. 128 GB will be very limiting for this type of work, especially if you require analytical Hessian calculations.
Gaussian and ORCA do not make use of GPU hardware accelerators, which are furthermore quite expensive. The RTX 4000 Ada is not particularly powerful, not useful for this application, and a very expensive component. These professional workstation cards command a high price, and the benefits they confer over consumer cards are quite niche (e.g. MIG, certified drivers, higher VRAM, and capability with certain floating point formats). |
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