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Adapted Gaussian basis sets for closed-shell atoms from samarium to nobelium generated with the generator coordinate Dirac-Fock method

✍ Scribed by F.E. Jorge; M.T. Barreto; A.B.F. da Silva


Book ID
108430601
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
524 KB
Volume
221
Category
Article
ISSN
0301-0104

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📜 SIMILAR VOLUMES


Adapted Gaussian basis sets for atoms Cs
✍ Jorge, F. E.; Librelon, P. R.; Neto, A. Canal 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 152 KB 👁 2 views

We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained

A universal Gaussian basis set for atoms
✍ Jorge, F. E.; De Castro, E. V. R.; Da Silva, A. B. F. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 124 KB 👁 2 views

The generator coordinate Hartree᎐Fock method is applied to Ž . generate a universal Gaussian basis set for the heavy atoms from Ce Z s 58 Ž . through Lr Z s 103 . The Hartree᎐Fock energies obtained with our universal Gaussian basis set are compared with the new numerical Hartree᎐Fock results of Koga