Summary
Valence Full Configuration Interaction (FCI) calculations are reported for the N2 molecule with a 4s3p triple-zeta basis set at different distances. The size of the FCI space is more than 225 000 000 symmetry-adapted Slater determinants. The computation requires about 1400 s of c.p.u. time per iteration on a CRAY C90, and is one of the largest FCI calculations ever converged. Our results, as is in general the case for FCI computations, can be used to test the performance of approximated methods used to study electronic correlation in molecules.
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Evangelisti, S., Bendazzoli, G.L. Benchmark full configuration interaction calculations on N2 . Il Nuovo Cimento D 17, 289–294 (1995). https://doi.org/10.1007/BF02451671
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DOI: https://doi.org/10.1007/BF02451671