MolSSI Reference Integral Project - Reference Datafiles
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下载链接：
https://zenodo.org/record/1043590
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资源简介：
These files contain integral data calculated as part of the MolSSI Integral Reference Project (MIRP).
As part of MIRP, integrals are computed via arbitrary-precision interval arithmetic. These values are then rounded to the nearest double-precision value, and stored in these data files. The files are compressed with bzip2, and should be uncompressed before use.
Currently, only ERI for gaussian-type orbitals are computed. The basis set data is included within the reference files themselves.
Software for creating these files (including documentation), and examples of reading from them, can be found at DOI 10.5281/zenodo.1063526
More information about the reference project can be found at http://molssi.org and at https://github.com/MolSSI/MIRP
创建时间：
2020-01-24
