APPENDIX A – Gasteiger-Marsili parameters.

All this parameters are included in GASTEIGER.tem file stored in Data directory.

 

#TemplateCharge Gasteiger

;           *************************************************
;           ****              VEGA Template              ****
;           ****  Gasteiger-Marsili template for charges ****
;           *************************************************

; Ref. Tetrahedron, 36, 3219, 1980
;      Croat.Chem.Acta, 53, 601, 1980

#Title Gasteiger-Marsili charges

; Type        a        b        c        d
; =============================================
  H          7.17     6.24    -0.56    12.85
  C3         7.98     9.18     1.88    19.04
  C2         8.79     9.32     1.51    19.62
  C1        10.39     9.45     0.73    20.57
  N3        11.54    10.82     1.36    23.72
  N2        12.87    11.15     0.85    24.87
  N1        15.68    11.70    -0.27    27.11
  O3        14.18    12.92     1.39    28.49
  O2        17.07    13.79     0.47    31.33
  F         14.66    13.85     2.31    30.82
  Cl        11.00     9.69     1.35    22.04
  Br        10.08     8.47     1.16    19.71
  I          9.90     7.96     0.96    18.82
  S3        10.14     9.13     1.38    20.65