Supplementary material to article:
Alkali and Alkaline Earth Metal Compounds: Core-Valence Basis
Sets and Importance of Subvalence Correlation
by
Mark A. Iron, Mikhal Oren, and Jan M.L. Martin
Molecular Physics
101, 1345-1361 (2003) [W. G. Richards special issue].
[Read online; Read online preprint; Supplementary material]
Important note: in case of unnoticed discrepancies between the basis sets in MOLPRO format and the
various conversions into ACES II and GAUSSIAN 03 formats, the MOLPRO originals are the authoritative version.
CVDZ basis sets for Li, Be, Na, Mg, K, Ca (MOLPRO format | G98 format | ACES II format)
CVTZ basis sets for Li, Be, Na, Mg, K, Ca (MOLPRO format | G98 format | ACES II format)
CVQZ basis sets for Li, Be, Na, Mg, K, Ca (MOLPRO format | G98 format | ACES II format)
CV5Z basis sets for Li, Be, Na, Mg, K, Ca (MOLPRO format | G98 format | ACES II format)
CVD+dZ basis set for Ca (MOLPRO format | G98 format | ACES II format)
CVD+2dZ basis set for Ca (MOLPRO format | G98 format | ACES II format)
CVD+3dZ basis set for Ca (recommended) (MOLPRO format | G98 format | ACES II format)
CVT+dZ basis set for Ca (MOLPRO format | G98 format | ACES II format)
CVT+2dZ basis set for Ca (recommended) (MOLPRO format | G98 format | ACES II format)
CVQ+dZ basis set for Ca (recommended) (MOLPRO format | G98 format | ACES II format)
CVQ+2dZ basis set for Ca (MOLPRO format | G98 format | ACES II format)
CV5Z basis set for Ca (recommended): see above
CV5+dZ basis set for Ca (MOLPRO format | G98 format | ACES II format)
CV5+2dZ basis set for Ca (MOLPRO format | G98 format | ACES II format)
For questions or problem reports, Email comartin@wicc.weizmann.ac.il