GAMESS(US) workstation | TEGAKARI, an information dissemination media for research and development

A client involved in energy process research contacted us to inquire about a workstation for performing energy calculations on structures with around 100 atoms using GAMESS (US). The client wanted to understand what level of specifications could be achieved on a budget of around 80 to 100 yen.
The software to be used is the latest version of GAMESS (US) (version June 30, 2023 R1 for Microsoft Windows), and since this is the first time using GAMESS, we would like to first consider using a computational environment that can be used normally.

Based on the customer's consultation, we proposed the following configuration:

CPU	Intel Xeon W7-2575X 3.00GHz (up to 3.0GHz at TB4.8) 22C/44T
memory	Total 128GB DDR5 5600 REG ECC 32GB x 4
Storage 1	1TB SSD S-ATA
Video	NVIDIA RTX A400 4GB (MiniDisplayPort x4)
network	on board (2.5GbE x1 /10GbE x1)
Housing + power supply	Mid-tower case 1000W 80PLUS PLATINUM
OS	Microsoft Windows 11 Professional 64bit

Considering that this was the first time using GAMESS, we decided to set aside complex GPU calculations and only consider CPU calculations when considering the PC configuration. For this reason, we chose the NVIDIA RTX A400 as the GPU for screen drawing. If GPU calculations become necessary in the future, we have secured a power supply capacity that allows replacement with an RTX series GPU, so we can also accommodate customization after installation.

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・What is GAMESS(US)?

GAMESS (US) is a first-principles quantum chemistry package developed by Professor Mark Gordon and others at Iowa State University. It supports calculation methods such as the Hartree-Fock method and density functional theory (DFT), and has advanced functions such as electron correlation correction and excited state calculation. It also supports calculations including the fragment molecular orbital method (FMO) and solvent effects, and is compatible with a wide range of molecular property analyses.