✦ LIBER ✦

New Relativistic ANO Basis Sets for Transition Metal Atoms

✍ Scribed by Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke; Veryazov, Valera; Widmark, Per-Olof

Book ID: 125807227
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 53 KB
Volume: 109
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp0581126

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

All-Electron Scalar Relativistic Basis S

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

✍ Pantazis, Dimitrios A.; Chen, Xian-Yang; Landis, Clark R.; Neese, Frank 📂 Article 📅 2008 🏛 American Chemical Society 🌐 English ⚖ 240 KB

Main Group Atoms and Dimers Studied with

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

✍ Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke; Veryazov, Valera; Widmark, Pe 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 102 KB

Atomic natural orbital basis sets for tr

Atomic natural orbital basis sets for transition metals

✍ Charles W. Bauschlicher; Peter R. Taylor 📂 Article 📅 1993 🏛 Springer 🌐 English ⚖ 747 KB

Relativistic correlating basis sets for

Relativistic correlating basis sets for lanthanide atoms from Ce to Lu

✍ Masahiro Sekiya; Takeshi Noro; Eisaku Miyoshi; You Osanai; Toshikatsu Koga 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 105 KB

## Abstract Contracted Gaussian‐type function (CGTF) sets for the description of the 4__f__ subshell correlation and of the 6__s__ and 5__d__ subshell correlation are developed for lanthanide atoms from Ce to Yb. Also prepared are basis sets for the 5__d__ orbitals, which are vacant in the ground s

Minimal-basis-adapted pseudopotentials f

Minimal-basis-adapted pseudopotentials for transition metal atoms

✍ G.H. Jeung; J.C. Barthelat; M. Pelissier 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 394 KB

A pscudopotcnhal tcchquc IS prcscntcd IO bc used w~lli P smglc lunctron constructed from three pruu~l~c GTOs for the rcprcxntatlon of d orbrtals of tiansltron-metal atoms. Apphcd to Cu, Cuz. and CUT, It has pcrmlttcd 3 ruducllon In the number of 3d-type CT0 prunwcs without reducmg the quabty of the

Relativistic correlating basis sets for

Relativistic correlating basis sets for actinide atoms from 90Th to 103Lr

✍ Takeshi Noro; Masahiro Sekiya; You Osanai; Toshikatsu Koga; Hisashi Matsuyama 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 104 KB

## Abstract For 14 actinide atoms from ~90~Th to ~103~Lr, contracted Gaussian‐type function sets are developed for the description of correlations of the 5__f__, 6__d__, and 7__s__ electrons. Basis sets for the 6__d__ orbitals are also prepared, since the orbitals are important in molecular environ