Dear researchers,
This is about the basis set. We know that if we use
6-31G basis set for a H2O molecule then there would be
13 basis functions and 30 Gaussian Primitive Functions
(GPFs). These numbers are also printed in the output
file from a quantum chemical software (say g16).
However, if I download the basis set for O- and H-atoms
from EMSL I'm unable to identify the 30 GPFs. I could
count only 22. It seems for 2p orbital (there is no GPFs
separately for 2px, 2py, and 2pz) Am I missing
something? It would be great if someone could explain
it.
Here is the basis function from EMSL
H 0
S 3 1.00
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00
0.1612777588D+00 1.0000000
****
O 0
S 6 1.00
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00
0.2700058226D+00 0.1000000000D+01
0.1000000000D+01