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Physical SciencesPhysics and AstronomyAtomic and Molecular Physics, and Optics

Recent developments in the general atomic and molecular electronic structure system
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Paper Summary
Conflicts of Interest
Identified Weaknesses
Rating Explanation
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Paper Summary
Paperzilla title
GAMESS Gets a Glow-Up: New Features for Faster Quantum Chemistry
This paper details substantial updates and additions to the quantum chemistry software GAMESS, including fragmentation methods, coupled cluster improvements, density functional updates, and increased utilization of graphical processing units (GPUs) and other parallel computing strategies. These enhancements aim to improve the performance, scalability, and overall usability of the software for studying larger molecular systems.
Possible Conflicts of Interest
The authors are primarily affiliated with universities and research institutions. However, some authors have affiliations with companies like Microsoft and Kyocera Corporation. While the paper does not explicitly discuss these companies' products, there might be a potential conflict of interest.
Identified Weaknesses
Lack of novel scientific results
While the paper provides valuable information for the GAMESS community, it primarily serves as a feature update rather than presenting novel scientific findings.
Narrow focus
The paper focuses on technical details and improvements within the GAMESS software, which may not be of broad interest to the general scientific community.
Dense and technical writing style
The excessive length and technical depth of the paper can make it difficult for non-GAMESS users to fully grasp the implications of the discussed improvements.
Rating Explanation
The paper provides a comprehensive overview of the recent advancements in GAMESS, showcasing substantial improvements in performance, usability, and functionality. The integration with new electronic structure methods and fragmentation techniques broadens its capabilities for large-scale molecular system calculations. While lacking groundbreaking scientific discoveries, the technical advancements detailed are significant for the computational chemistry community using GAMESS. However, the potential conflict of interest due to some authors' corporate affiliations warrants consideration.
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File Information
Original Title:
Recent developments in the general atomic and molecular electronic structure system
File Name:
viewcontent.cgi.pdf
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File Size:
1.63 MB
Uploaded:
July 14, 2025 at 07:01 AM
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