CCL: VB2000 for ICT

[<P.D.Jarowski,,surrey.ac.uk>]

Title: VB2000 for ICT

 Dear All.
 
 I am new to valence-bond theory. I have started to implement VB2000 to look into
 some valence-bond structures of a common intramolecular charge transfer organic
 molecule. I am having great difficulty understanding how to construct the
 valence structures using multi-structure VB as implemented in VB2000.  I am
 trying to represent the ground state and the most important ict structure where
 a negative charge resides on a dicyanomethilidine and the positive charge on the
 dimethylammonium.  (you may need to load the structure to understand) Am I
 even close? What other keywords will I need? Do I need to use Group Function
 Theory here? Any help would be much appreciated.
 
 Thanks a lot,
 
 Peter
 
 Here is my input file:
 
  #! VB(16)/sto-3g PRINTALL
 
 Multi-structure VB on parent ICT
 
 0 1
  6     3.563680     1.141199
    -0.572289
  6     2.621660     1.846249
     0.219742
  6     1.353289     1.336271
     0.431174
  6     0.933208     0.106721
    -0.120267
  6     1.876447    -0.591072
    -0.908703
  6     3.146954    -0.098015
    -1.130923
  6    -0.403269    -0.369136
     0.138772
  6    -0.984818    -1.523489
    -0.303534
  6    -2.323381    -1.863636
     0.035966
  6    -2.991754    -2.999993
    -0.360778
  6    -4.341113    -3.234581
     0.044904
  7    -5.441353    -3.415245
     0.381893
  7     4.827129     1.632924
    -0.792194
  6     5.772546     0.887686
    -1.610742
  6    -2.368274    -3.984922
    -1.188824
  7    -1.835295    -4.770468
    -1.863661
  6     5.229343     2.903781
    -0.208745
  1     0.656231     1.903617
     1.043960
  1     1.607515    -1.542408
    -1.358036
  1     2.885525     2.795444
     0.669595
  1     3.828262    -0.675645
    -1.743500
  1    -2.876313    -1.169192
     0.665391
  1     4.598596     3.730733
    -0.562224
  1     5.179834     2.880541
     0.888333
  1     6.259438     3.119340
    -0.495099
  1     5.985874    -0.102260
    -1.185661
  1     5.401103     0.747629
    -2.634749
  1     6.711133     1.440397
    -1.665373
  1    -1.011991     0.283540
     0.766208
  1    -0.434020    -2.218369
    -0.932359
 
 $02PIVBO
 16
 1,2,3,4,5,6,7,8,9,10,11,12,13,15,16
 
 $02VBSTR
 4
 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15
 1 13 13 13 2 3 4 7 5 6 8 9 10 10 11 12 14 15