Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

LANL2DZ ECP for Chlorine

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

b3lyp optimization of CH3Cl
LANL2DZ on Cl, D95V on C, D95V on H

0 1
C1
Cl2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.87503529
r3=1.08974101
a3=107.35948117

H 0
D95V
****
C 0
D95V
****
Cl 0
LANL2DZ
****

Cl 0
LANL2DZ

 


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

b3lyp optimization of CH3Cl
LANL2DZ + d-pol.(5D) on Cl, D95V + d-pol.(5D) on C, D95V on H
d-type polarization on Cl from D95V(d) basis in 5D format

0 1
C1
Cl2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.80088886
r3=1.09214352
a3=108.51871443

H 0
D95V
****
C 0
D95V(d)
****
Cl 0
LANL2DZ
D   1 1.00       0.000000000000
  0.6000000000D+00  0.1000000000D+01
****

Cl 0
LANL2DZ

 


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

b3lyp optimization of CH3Cl
LANL2DZ + d-pol.(5D) + p-diff. on Cl, D95V + d-pol.(5D) on C, D95V on H
diffuse/polarization functions on Cl: 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
Cl2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.80337267
r3=1.09168022
a3=108.29622134

H 0
D95V
****
C 0
D95V(d)
****
Cl 0
LANL2DZ
P   1  1.00
    0.467000000E-01      1.00000000    
D   1  1.00
    0.648000000          1.00000000    
****

Cl 0
LANL2DZ

 


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

b3lyp optimization of CH3Cl   
LANL2DZ + d-pol.(5D) on Cl, D95V + d-pol.(5D,D95V) on C, D95V on H
polarization on Cl:  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
Cl2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.79877896
r3=1.09222065
a3=108.57273943

H 0
D95V
****
C 0
D95V
D   1  1.00
    0.750000000          1.00000000
****
Cl 0
LANL2DZ
D   1  1.00
    0.640000000          1.00000000    
****

Cl  0
LANL2DZ