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GammCor 1.0.0

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@michalhapka michalhapka released this 25 Jan 14:22
· 804 commits to master since this release
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GammCor performs calculations of interaction energies using:
-- multireference symmetry adapted perturbation theory (for ground and excited states),
-- the adiabatic connection (AC and AC0) correlation energy for ground- and excited-state multireference wave functions,
-- range-separated multiconfiguration DFT energy with the long-range-AC/AC0 correlation correction.
All the implemented multireference methods rely only on one- and two-electron reduced density matrices, which are computed externally. GammCor is an open-source program licensed under GNU GPLv3.