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Variational calculations on the binding energy of the alpha particle (I): Hard-core potentials

✍ Scribed by E.W. Schmid; Y.C. Tang; R.C. Herndon


Publisher
Elsevier Science
Year
1963
Weight
747 KB
Volume
42
Category
Article
ISSN
0029-5582

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The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,