MOLPRO Basis Query, basis=Ahlrichs-pVDZ
Molpro basis library ahlrichs_pvdz (Ahlrichs pVDZ)
Generated from data/ahlrichs_pvdz.bas at Mon Jul 5 12:36:51 BST 1999
Literature Citation
Elements References
-------- ----------
H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
POLARIZATION AND/OR DIFFUSE FUNCTIONS
Elements References
-------- ----------
H - Kr: R. Ahlrichs and coworkers, (mostly unpublished)
HYDROGEN (4s) -> [2s]
HYDROGEN (1p)
HELIUM (4s) -> [2s]
HELIUM (1p)
LITHIUM (7s) -> [3s]
LITHIUM (1p)
BERYLLIUM (7s) -> [3s]
BERYLLIUM (2p)
BORON (7s,4p) -> [3s,2p]
BORON (1d)
CARBON (7s,4p) -> [3s,2p]
CARBON (1d)
NITROGEN (7s,4p) -> [3s,2p]
NITROGEN (1d)
OXYGEN (7s,4p) -> [3s,2p]
OXYGEN (1d)
FLUORINE (7s,4p) -> [3s,2p]
FLUORINE (1d)
NEON (7s,4p) -> [3s,2p]
NEON (1d)
SODIUM (10s,5p) -> [4s,1p]
SODIUM (1p)
MAGNESIUM (10s,5p) -> [4s,1p]
MAGNESIUM (1p)
ALUMINUM (10s,7p) -> [4s,3p]
ALUMINUM (1d)
SILICON (10s,7p) -> [4s,3p]
SILICON (1d)
PHOSPHORUS (10s,7p) -> [4s,3p]
PHOSPHORUS (1d)
SULFUR (10s,7p) -> [4s,3p]
SULFUR (1d)
CHLORINE (10s,7p) -> [4s,3p]
CHLORINE (1d)
ARGON (10s,7p) -> [4s,3p]
ARGON (1d)
POTASSIUM (14s,8p) -> [5s,2p]
POTASSIUM (1p)
CALCIUM (14s,8p) -> [5s,2p]
CALCIUM (1p)
SCANDIUM (14s,8p,5d) -> [5s,2p,2d]
SCANDIUM (1p)
TITANIUM (14s,8p,5d) -> [5s,2p,2d]
TITANIUM (1p)
VANADIUM (14s,8p,5d) -> [5s,2p,2d]
VANADIUM (1p)
CHROMIUM (14s,8p,5d) -> [5s,2p,2d]
CHROMIUM (1p)
MANGANESE (14s,8p,5d) -> [5s,2p,2d]
MANGANESE (1p)
IRON (14s,8p,5d) -> [5s,2p,2d]
IRON (1p)
COBALT (14s,8p,5d) -> [5s,2p,2d]
COBALT (1p)
NICKEL (14s,8p,5d) -> [5s,2p,2d]
NICKEL (1p)
COPPER (14s,8p,5d) -> [5s,2p,2d]
COPPER (1p)
ZINC (13s,8p,5d) -> [5s,2p,2d]
ZINC (1p)
GALLIUM (14s,10p,5d) -> [5s,4p,2d]
GALLIUM (1d)
GERMANIUM (14s,10p,5d) -> [5s,4p,2d]
GERMANIUM (1d)
ARSENIC (14s,10p,5d) -> [5s,4p,2d]
ARSENIC (1d)
SELENIUM (14s,10p,5d) -> [5s,4p,2d]
SELENIUM (1d)
BROMINE (14s,10p,5d) -> [5s,4p,2d]
BROMINE (1d)
KRYPTON (14s,10p,5d) -> [5s,4p,2d]
KRYPTON (1d)