Reply to comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”

✍ Scribed by I. Garcia Cuesta; A. Sánchez de Merás; I. Nebot Gil

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 235 KB
• Volume: 205
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87155-v

✦ Synopsis

To compute the dissociation energy of MgO, the relationship amoog the size of the active space in CASSCF wavefunctions, the computed De and the continuity of aE/ar 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 k 0.1 eV.