Placing rigorous bounds on numerical errors in Hartree-Fock energy computations
The accuracy of electronic structure calculations are affected to some degree by numerical errors. Assessing whether these errors are at an acceptable level for chemical accuracy is difficult. This paper demonstrates how interval arithmetic can be used to address this issue in the context of a Hartree-Fock computation. Using the method proposed here, the effect of system size and basis set type on the overall numerical accuracy of the Hartree-Fock total energy is studied. Consideration is also...[Show more]
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|Source:||Journal of Chemical Theory and Computation (JCTC)|
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