CACAO Input Files

Example 1 - Molecular nitrogen

# molecular nitrogen with FMO
  2  0DIST  0  0  0
 EL WF CM OV OP RO NC
0.,0.,0.,DU
-1,1, N 0.600,180.,0.
-1,2, N 0.600,000.,0.
FMO
 OP RO CM TO NC
  2  1  1
  0 EL WF CM
  0 EL WF CM

Example 2 - BeH2

# molecular BeH2 with FMO
  3  0DIST  0  0  0
 EL WF CM OV OP RO NC
0.,0.,0.,BE
 1,2, H 1.100,90.,0.
 1,3, H 1.100,90.,180.
FMO
 OP RO CM TO NC
  2  1  2
  0 EL WF CM
  0 EL WF CM

Example 3 - CO2 bending (Walsh Diagram)

#  CO2 BENDING
  3  0DIST  0  1  4
90.1,100.,110.,120.
 EL CM NC WF RO
0.,0.,0., C
 1,2, O 1.150,1000.,0.
 1,3, O 1.150,1000.,180.0

Example 4 - Ferrocene

$  Ferrocene
 21  0DIST  0  0  0
 EL CM NC RO
0.,0.,0.,FE
 1,2,CP 1.68,90.,0.
 1,12,CP 1.68,270.,0.
FMO
 OP RO CM TO NC
  2  1 20
 
Example 5 - MoH6 (in Oh symmetry)
 
# molecular MoH66- with FMO
  7 -6DIST  0  0  0
 EL WF CM OV OP RO NC
0.,0.,0., *
 1,2, H 1.800,90.,0.
 1,3, H 1.800,90.,90.0
 1,4, H 1.800,90.,180.0
 1,5, H 1.800,90.,270.0
 1,6, H 1.800,0.,0.
 1,7, H 1.800,180.,0. 
MO  6  5 1.960 -8.34  5 1.900 -5.24  4 4.540-10.50 .5899 1.900 .5899
FMO
 OP RO CM TO NC
  2  1  6
  0 EL WF CM
 -6 EL WF CM


Example 6 - Mo(CO)6 (in Oh symmetry)

# Mo(CO)6 with FMO
 13  0DIST  0  0  0
 EL CM RO NC WF OP OV
 0.,0.,0.0, *
 1,2,CM 1.600,90.,0.
 1,4,CM 1.600,90.,90.
 1,6,CM 1.600,90.,180.
 1,8,CM 1.600,90.,270.
 1,10,CM 1.600,0.,0.
 1,12,CM 1.600,180.,0.
MO  6  5 1.960 -8.34  5 1.900 -5.24  4 4.540-10.50 .5899 1.900 .5899
FMO
 OP RO CM NC TO
  2  1 12
  0 EL WF CM
  0 EL WF CM                                                                


Example 7 - Mo2Cl84- (Quadruple Bond)
                                
# Mo2Cl84-
 10 -4DIST  0  0  0
 EL CM RO NC
CELL 1.0,1.0,1.0,90.,90.,90.
 0.,0.0,1.1,   *
 2.2,0.0,1.2,  CL
 -2.2,0.0,1.2,  CL
 0.0,2.2,1.2,  CL
 0.0,-2.2,1.2,  CL
 0.,0.0,-1.1,  MO
 2.2,0.0,-1.2,  CL
 -2.2,0.0,-1.2,  CL
 0.0,2.2,-1.2,  CL
 0.0,-2.2,-1.2,  CL
MO  6  5 1.960 -8.34  5 1.900 -5.24  4 4.540-10.50 .5899 1.900 .5899
FMO
 OP RO CM TO NC
  2  5  5
 -2 EL WF CM
 -2 EL WF CM