|
the
6-31G shares s- and p-exponents, and are listed together as “SP”,
and P implicitly always includes px,py,pz when
including d-functions, there is the choice of either 6 dxx,dxy,dyy,dxz,dyx,dzz
or 5 d-2,d-1,d0,d1,d2, and 6-31G emplyes
the 6d version, while almost all others use the 5d
option. Frank Frank
Jensen Assoc.
Prof. Dept.
of Chemistry Aarhus
University https://tildeweb.au.dk/au23758/ From:
owner-chemistry+frj==chem.au.dk ^at^ ccl.net <owner-chemistry+frj==chem.au.dk
^at^ ccl.net>
On Behalf Of Mehboob Alam mehboob.cu*gmail.com 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
Best Regards, Mehboob |