DATASET NAME: NWChem

The integrals were computed with LIBINT, but broadly speaking our efforts in integral compression are part of NWChemEx.

A short code (readbin.cpp) describes how the data is stored.

DATASET OWNER’S NAME AND CONTACT: 
Keipert, Kristopher William
kkeipert@anl.gov

ARRAY DIMENSION: 1D

number of elements: 

name     size
ccd-tst 712996037
acd-tst 801098891
631-tst 102953248

DATA NATURE:  DECIMAL

PHYSICAL DESCRIPTION OF THE DATASET: 
Two-electron repulsion integrals computed over Gaussian-type orbital basis sets.

Example molecular 2-electron integral values generated by libint, a library developed by the Valeev research group at Virginia Tech.  See https://github.com/evaleev/libint   Libint is an integral evaluation option in NWChemEx
 
ENDIAN FORMAT (LITTLE or BIG): Little endian
PRECISION (DOUBLE or SINGLE): double