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Correlation effects in MgO and CaO: Cohesive energies and lattice constants
mtrl-th · Submitted 2 Sep 1996
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.
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The abstract, sentence by sentence
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. | contribution 0.57 | 0.73 | 0.08 | asserted 0.99 |
| s1 | Using ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. | result 0.99 | 0.93 | 0.25 | asserted 1.00 |
| s2 | Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO. | result 1.00 | 0.85 | 0.40 | asserted 1.00 |
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The paper
Original abstract
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.
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