Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

LANL2DZ ECP for Bromine

# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput  

b3lyp optimization of CH3Br
LANL2DZ on Br, D95V on C, D95V on H

0 1
C1
Br2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=2.02819856
r3=1.08955136
a3=107.2175677

H 0
D95V
****
C 0
D95V
****
Br 0
LANL2DZ
****

Br 0
LANL2DZ

 


# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput  

b3lyp optimization of CH3Br
LANL2DZ + d-pol.(5D) on Br, D95V + d-pol.(5D) on C, D95V on H
d-type polarization on Br from 6-31G(d) basis, but 5D format

0 1
C1
Br2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.97612792
r3=1.09084352
a3=107.79099184

H 0
D95V
****
C 0
D95V(d)
****
Br 0
LANL2DZ
D   1 1.00       0.000000000000
    0.3380000000D+00  0.1000000000D+01
****

Br 0
LANL2DZ

 


# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput  

b3lyp optimization of CH3Br
LANL2DZ + d-pol.(5D) + p-diff. on Br, D95V + d-pol.(5D) on C, D95V on H
diffuse/polarization functions on Br: 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).

0 1
C1
Br2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.97441004
r3=1.09076733
a3=107.83809194

H 0
D95V
****
C 0
D95V(d)
****
Br 0
LANL2DZ
P   1  1.00
    0.376000000E-01      1.00000000    
D   1  1.00
    0.434000000          1.00000000    
****

Br 0
LANL2DZ


 


# B3LYP/GEN PSEUDO=READ 5D scf=tight opt=(Z-Matrix,tight) gfinput

b3lyp optimization of CH3Br
LANL2DZ + d-pol.(5D) on Br, D95V + d-pol.(5D,D95V) on C, D95V on H
polarization on Br:  A. Hoellwarth, M. Boehme, S. Dapprich, A. W. Ehlers, A. Gobbi, V. Jonas,
K.F. Koehler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, 237.

0 1
C1
Br2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.97153978
r3=1.09105968
a3=107.97393233

H 0
D95V
****
C 0
D95V
D   1  1.00
    0.750000000          1.00000000
****
Br 0
LANL2DZ
D   1  1.00
    0.428000000          1.00000000
****

Br  0
LANL2DZ