CACAO Input Files for selected AH4, AH5 and AH6 systems



# molecular PH5 with FMO
  6  0DIST  0  0  0
 EL WF CM OV OP RO NC
0.,0.,0., P
 1,2, H 1.300,90.,0.
 1,3, H 1.300,90.,120.0
 1,4, H 1.300,90.,240.0
 1,5, H 1.300,0.,0.
 1,6, H 1.300,180.,0. 
FMO
 OP RO CM TO NC
  2  1  5
  5 EL WF CM
 -5 EL WF CM



# PH5 with Walsh diagram for D3h to C4v
  6  0DIST  0  1  4
90.1,100.0,110.0,119.9
 EL WF CM OV OP RO NC
0.,0.,0., P
 1,2, H 1.500,0.,0.
 1,3, H 1.500,120.,0.0
 1,4, H 1.500,120.,180.0
 1,5, H 1.500,1000.,90.
 1,6, H 1.500,1000.,270. 



# BrH5 with Walsh diagram for D3h to C4v
  6  0DIST  0  1  4
90.1,100.0,110.0,119.9
 EL WF CM OV OP RO NC
0.,0.,0.,BR
 1,2, H 1.500,0.,0.
 1,3, H 1.500,120.,0.0
 1,4, H 1.500,120.,180.0
 1,5, H 1.500,1000.,90.
 1,6, H 1.500,1000.,270. 



# CLi6 with FMO
  7  0DIST  0  0  0
 EL WF CM OV OP RO NC
0.,0.,0., C
 1,2,LI 1.300,90.,0.
 1,3,LI 1.300,90.,90.0
 1,4,LI 1.300,90.,180.0
 1,5,LI 1.300,90.,270.0
 1,6,LI 1.300,0.,0.
 1,7,LI 1.300,180.,0. 
FMO
 OP RO CM TO NC
  2  1  6
  0 EL WF CM
  0 EL WF CM

# Mo(CO)6 with FMO
 13  0DIST  0  0  0
 EL CM RO NC WF OP OV
 0.,0.,0.0, *
 1,2,CM 2.100,90.,0.
 1,4,CM 2.100,90.,90.
 1,6,CM 2.100,90.,180.
 1,8,CM 2.100,90.,270.
 1,10,CM 2.100,0.,0.
 1,12,CM 2.100,180.,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                                                                   
                            


# CLi6 with FMO
  7  0DIST  0  0  0
 EL WF CM OV OP RO NC
0.,0.,0., C
 1,2,LI 1.300,90.,0.
 1,3,LI 1.300,90.,90.0
 1,4,LI 1.300,90.,180.0
 1,5,LI 1.300,90.,270.0
 1,6,LI 1.300,0.,0.
 1,7,LI 1.300,180.,0. 
FMO
 OP RO CM TO NC
  2  1  6
  0 EL WF CM
  0 EL WF CM


# molecular RuH44- with FMO
  5 -4DIST  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
RU  8  5 2.078 -8.00  5 2.043 -4.30  4 4.210-12.20 .5772 1.950 .5692
FMO
 OP RO CM TO NC
  2  1  4
  0 EL WF CM
 -4 EL WF CM