期刊
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
卷 2, 期 4, 页码 556-565出版社
WILEY
DOI: 10.1002/wcms.93
关键词
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资金
- National Science Foundation [CHE-1058420, CHE-1011360, CHE-1054286]
- Multi-User Chemistry Research Instrumentation and Facility (CRIF:MU) award [CHE-0741927]
- NSF CRIF award [CHE-0946869]
- Georgia Tech
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
- U.S. Department of Energy [DE-AC0500OR22750]
- Oak Ridge Associated Universities
- U.S. Department of Energy, the division of Advanced Scientific Computing Research as a component of the Computational Chemistry Endstation project
- University of Tennessee
- Department of Energy, Office of Basic Energy Sciences [DEFG02-97-ER14748]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1047696] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1054286, 1058420] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0946869, 0847295] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1047772] Funding Source: National Science Foundation
The PSI4 program is a new approach to modern quantum chemistry, encompassing Hartree-Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high-efficiency computations of both standard and emerging electronic structure methods on conventional and high-performance parallel computer architectures. PSI4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, PSI4 is available through an open-source license to the entire scientific community. (C) 2011 John Wiley & Sons, Ltd.
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