D95V basis for Fluorine
D95V basis for Fluorine
# B3LYP/GEN scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3F
D95V on F, D95V on C, D95V on H
0 1
C1
F2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=1.44808154
r3=1.09490406
a3=108.17447831
H 0
D95V
****
C 0
D95V
****
F 0
D95V
****
# B3LYP/GEN scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3F
D95V + d-pol.(5D,D95V) on F, D95V + d-pol.(5D,D95V) on C, D95V on H
d-type polarization on F from D95V(d) basis in 5D format
0 1
C1
F2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=1.39165755
r3=1.09736404
a3=109.09360078
H 0
D95V
****
C 0
D95V(d)
****
F 0
D95V
D 1 1.00 0.000000000000
0.9000000000D+00 0.1000000000D+01
****
# B3LYP/GEN scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3F
D95V + d-pol.(5D) + p-diff. on F, D95V + d-pol.(5D) on C, D95V on H
diffuse/polarization functions on F: C.E. Check, T.O. Faust, J.M. Bailey,
B.J. Wright, T.M. Gilbert and L.S. Sunderlin, J. Phys. Chem. A, 105, 8111 (2001), footnote 46.
0 1
C1
F2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=1.39345785
r3=1.09685956
a3=108.80248208
H 0
D95V
****
C 0
D95V(d)
****
F 0
D95V
P 1 1.00
0.737000000E-01 1.00000000
D 1 1.00
1.57700000 1.00000000
****