Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1862243
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We apply the multiconfiguration time-dependent Hartree-Fock method to electronic structure calculations and show that quantum chemical information can be obtained with this explicitly time-dependent approach. Different equations of motion are discussed, as well as the numerical cost. The two-electron integrals are calculated using a natural potential expansion, of which we describe the convergence behavior in detail.
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