Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms

1977 ◽  
Vol 66 (10) ◽  
pp. 4377-4384 ◽  
Author(s):  
P. Jeffrey Hay
Keyword(s):  
Transition Metal ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Molecular Calculations

Model potentials for molecular calculations. I. The sd-MP set for transition metal atoms Sc through Hg

1987 ◽  
Vol 8 (3) ◽  
pp. 226-255 ◽  
Author(s):  
Yoshiko Sakai ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski ◽  
Sigeru Huzinaga
Keyword(s):  
Transition Metal ◽  
Model Potentials ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Molecular Calculations

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

2008 ◽  
Vol 4 (6) ◽  
pp. 908-919 ◽  
Author(s):  
Dimitrios A. Pantazis ◽  
Xian-Yang Chen ◽  
Clark R. Landis ◽  
Frank Neese
Keyword(s):  
Transition Metal ◽  
Basis Sets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Relativistic Basis Sets

Model potentials for molecular calculations. II. The spd-MP set for transition metal atoms Sc through Hg

1987 ◽  
Vol 8 (3) ◽  
pp. 256-264 ◽  
Author(s):  
Yoshiko Sakai ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski ◽  
Sigeru Huzinaga
Keyword(s):  
Transition Metal ◽  
Model Potentials ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Molecular Calculations

New Relativistic ANO Basis Sets for Transition Metal Atoms

2005 ◽  
Vol 109 (29) ◽  
pp. 6575-6579 ◽  
Author(s):  
Björn O. Roos ◽  
Roland Lindh ◽  
Per-Åke Malmqvist ◽  
Valera Veryazov ◽  
Per-Olof Widmark
Keyword(s):  
Transition Metal ◽  
Basis Sets ◽  
Metal Atoms ◽  
Transition Metal Atoms

Valence and correlating basis sets for the second transition-metal atoms from Y to Cd

2003 ◽  
Vol 101 (1-2) ◽  
pp. 65-71 ◽  
Author(s):  
YOU OSANAI ◽  
MASAHIRO SEKIYA ◽  
TAKESHI NORO ◽  
TOSHIKATSU KOGA
Keyword(s):  
Transition Metal ◽  
Basis Sets ◽  
Metal Atoms ◽  
Transition Metal Atoms

Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms

1969 ◽  
Vol 51 (4) ◽  
pp. 1311-1318 ◽  
Author(s):  
Harold Basch ◽  
C. J. Hornback ◽  
J. W. Moskowitz
Keyword(s):  
Transition Metal ◽  
Basis Sets ◽  
Orbital Basis ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Gaussian Orbital
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