a) Find diffuse functions on carbon and hydrogen (check for each
angular momentum). What are their exponents?
b) Find polarization functions.
c) Determine the total number of basis functions and primitive
basis functions for the calculations of ethylene using this
basis.
d) Try to name this basis.
e) Find a split-valence Pople basis set which is approximately
of the same quality.
****
H 0
S 3 1.00
33.8700000
0.0060680
5.0950000
0.0453080
1.1590000
0.2028220
S 1 1.00
0.3258000
1.0000000
S 1 1.00
0.1027000
1.0000000
S 1 1.00
0.0252600
1.0000000
P 1 1.00
1.4070000
1.0000000
P 1 1.00
0.3880000
1.0000000
****
****
C 0
S 8 1.00
8236.0000000
0.0005310
1235.0000000
0.0041080
280.8000000
0.0210870
79.2700000
0.0818530
25.5900000
0.2348170
8.9970000
0.4344010
3.3190000
0.3461290
0.3643000
-0.0089830
S 8 1.00
8236.0000000
-0.0001130
1235.0000000
-0.0008780
280.8000000
-0.0045400
79.2700000
-0.0181330
25.5900000
-0.0557600
8.9970000
-0.1268950
3.3190000
-0.1703520
0.3643000
0.5986840
S 1 1.00
0.9059000
1.0000000
S 1 1.00
0.1285000
1.0000000
S 1 1.00
0.0440200
1.0000000
P 3 1.00
18.7100000
0.0140310
4.1330000
0.0868660
1.2000000
0.2902160
P 1 1.00
0.3827000
1.0000000
P 1 1.00
0.1209000
1.0000000
P 1 1.00
0.0356900
1.0000000
D 1 1.00
1.0970000
1.0000000
D 1 1.00
0.3180000
1.0000000
****
a) Find diffuse functions on carbon and hydrogen (check for each angular momentum). What are their exponents? b) Find po
-
- Site Admin
- Posts: 899603
- Joined: Mon Aug 02, 2021 8:13 am