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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

✍ Scribed by Kresse, G; Hafner, J

Book ID
118121351
Publisher
Institute of Physics
Year
1994
Tongue
English
Weight
599 KB
Volume
6
Category
Article
ISSN
0953-8984

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πŸ“œ SIMILAR VOLUMES

Investigations of heavily contracted bas
Investigations of heavily contracted basis sets and superposition errors for some first- and second-row transition elements
✍ Lars Pettersson; Ulf Wahlgren πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 324 KB

## Rcccrbcd 1 March 1981 A new, nc\t-to-mimmsl basis, contracuon is suggested for rust-and second-row lransuion elements. Orbnal and ewitadon encrg~cs ior Fe, Ni, Pd and MO and bond disrsncss for NtO and PdH hare been calculated Tbc results are satisfactory. Horrever, ior PdH a large superposmon e