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RESEARCH PRODUCT
Reply to comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”
A. Sánchez De MerásI. García CuestaI. Nebot Gilsubject
Active spaceChemistryGeneral Physics and AstronomyPhysical and Theoretical ChemistryAtomic physicsWave functionGround stateBond-dissociation energyBasis setdescription
To compute the dissociation energy of MgO, the relationship among the size of the active space in CASSCF wavefunctions, the computed De and the continuity of ∂E/∂r is studied. Basis set influence is also considered. Finally, it is concluded that the dissociation energy of MgO referred to ground state atoms is 2.32±0.1 eV.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Chemical Physics Letters |