Molpro basis library ahlrichs_cfit (Ahlrichs Coulomb Fitting)
Generated from ahlrichs_cfit.bas at Tue Nov 16 18:52:19 GMT 1999
Literature Citation
Elements References
-------- ----------
H - Ba; Hf - At:
1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
Chem. Phys. Letters 240, 283 (1995).
2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
Theor. Chem. Acc. 97, 119 (1997)
HYDROGEN (3s,2p,1d)
HELIUM (2s,2p)
LITHIUM (7s,2p,2d,1f)
BERYLLIUM (7s,2p,2d,1f)
BORON (7s,3p,3d,1f)
CARBON (7s,3p,3d,1f)
NITROGEN (7s,3p,3d,1f)
OXYGEN (7s,3p,3d,1f)
FLUORINE (7s,3p,4d,1f)
NEON (6s,3p,3d,1f)
SODIUM (5s,2p,2d,1f)
MAGNESIUM (5s,2p,2d,1f)
ALUMINUM (5s,3p,2d,1f)
SILICON (5s,3p,2d,1f,1g)
PHOSPHORUS (5s,3p,2d,1f,1g)
SULFUR (5s,3p,2d,1f,1g)
CHLORINE (5s,3p,2d,1f,1g)
ARGON (5s,3p,2d,1f)
Literature Citation
Elements References
-------- ----------
H - Ba; Hf - At:
1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
Chem. Phys. Letters 240, 283 (1995).
2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
Theor. Chem. Acc. 97, 119 (1997)
POTASSIUM (6s,2p,2d,1f)
CALCIUM (6s,2p,2d,1f)
SCANDIUM (6s,4p,3d,3f,2g)
TITANIUM (6s,4p,2d,3f,2g)
VANADIUM (6s,4p,2d,3f,2g)
CHROMIUM (6s,4p,2d,3f,2g)
MANGANESE (6s,4p,2d,3f,2g)
IRON (6s,4p,2d,3f,2g)
COBALT (6s,4p,3d,3f,2g)
NICKEL (7s,4p,2d,3f,2g)
COPPER (7s,4p,2d,3f,2g)
ZINC (7s,4p,2d,3f,2g)
GALLIUM (6s,4p,2d,1f)
GERMANIUM (6s,4p,2d,1f,1g)
ARSENIC (6s,4p,2d,1f,1g)
SELENIUM (6s,4p,2d,1f,1g)
BROMINE (6s,4p,2d,1f,1g)
KRYPTON (7s,4p,2d,1f,1g)
RUBIDIUM (5s,2p,2d)
STRONTIUM (6s,3p,3d,2f,1g)
YTTRIUM (6s,4p,2d,3f,2g)
ZIRCONIUM (6s,4p,2d,3f,2g)
NIOBIUM (6s,4p,3d,3f,2g)
MOLYBDENUM (7s,4p,3d,3f,2g)
TECHNETIUM (6s,4p,3d,3f,2g)
RUTHENIUM (7s,4p,3d,3f,2g)
RHODIUM (7s,4p,4d,3f,2g)
PALLADIUM (7s,4p,2d,3f,2g)
SILVER (7s,4p,3d,3f,2g)
CADMIUM (7s,4p,2d,3f,2g)
INDIUM (3s,3p,2d,1f,1g)
TIN (4s,3p,3d,1f,1g)
ANTIMONY (5s,3p,3d,1f,1g)
TELLERIUM (4s,3p,3d,1f,1g)
IODINE (3s,3p,2d,1f,1g)
XENON (5s,3p,2d,1f,1g)
CESIUM (5s,2p,2d)
BARIUM (6s,3p,3d,2f,1g)
Literature Citation
Elements References
-------- ----------
H - Ba; Hf - At:
1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
Chem. Phys. Letters 240, 283 (1995).
2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
Theor. Chem. Acc. 97, 119 (1997)
HAFNIUM (7s,4p,4d,3f,2g)
TANTALUM (6s,4p,5d,3f,2g)
WOLFFRAM (7s,4p,3d,3f,2g)
RHENIUM (7s,4p,3d,3f,2g)
OSMIUM (7s,4p,3d,3f,2g)
IRIDIUM (7s,4p,3d,3f,2g)
GOLD (8s,4p,3d,3f,2g)
MERCURY (7s,4p,3d,3f,2g)
THALLIUM (3s,3p,2d,1f,1g)
LEAD (4s,3p,2d,1f,1g)
BISMUTH (4s,3p,3d,1f,1g)
POLONIUM (4s,3p,2d,1f,1g)
ASTATINE (3s,3p,2d,1f,1g)