Dataset Open Access

MolSSI Reference Integral Project - Reference Datafiles

Pritchard, Benjamin P.

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

This work was supported by the Molecular Sciences Software Institute under U.S. National Science Foundation grant ACI-1547580.
Files (1.7 GB)
Name Size
gtoeri_h2_ano-rcc.ref.bz2
md5:c71802757f615c2842bf7a285e135754
10.2 MB Download
gtoeri_h2_roos-ano-tz.ref.bz2
md5:74a22cdac0ac35bc281f1223819086b9
1.0 MB Download
gtoeri_u2-2ang_ano-rcc.ref.bz2
md5:795b110e4a021bd57ea5d71741b3f6ca
156.3 MB Download
gtoeri_water_ano-rcc.ref.bz2
md5:3543886fc9e8664a0c22a7032328db33
660.9 MB Download
gtoeri_water_aug-cc-pvqz.ref.bz2
md5:425becbb20acfb4700753dfb2d2f77c9
808.2 MB Download
gtoeri_water_aug-cc-pvtz.ref.bz2
md5:b7aab0eba324eaa61eb0b77e45c19dd5
50.9 MB Download
gtoeri_water_roos-ano-tz.ref.bz2
md5:9b60357d1cd3df40b1680445e4a30f74
49.0 MB Download
gtoeri_water_sto-3g.ref.bz2
md5:75a558248531da803bd6399e5ecbcc20
2.3 kB Download
md5sums
md5:9c5c4159773a36f91e81e9a89b8c366b
483 Bytes Download
sha256sums
md5:fda743e66731b43227db739d5a95786b
1.5 kB Download

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