Integral-Direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal.
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DOI: 10.1021/acs.jctc.2c00640
Abstract: We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage requirements and allows us to study systems… read more here.
Keywords: theory; integral direct; benzene crystal; hartree fock ... See more keywords