[molpro-user] Finite Field Calculation

[Utpal Sarkar]

Dear Molpro Users,
           I want do optimize a molecule (triphenyl with one NO2 and one
CH3 group attached with the middle benzene ring. The NO2 is in the para
position with respect to the CH3 group) in the presence of electric
field. I am applying the electric field along the Y direction and
trying the compute the dipole moment along the Y direction. For that I 
have staterd with optimized geometry without electric field. I want to
calculate dipole moments for different field strengths, say 0.0001 au.
to 10 au.
   But I couldn't understand whether should I use optg keyword after
defining the field or not. My input is given below.

   ***,test
   memory,64,m
   basis=6-31G
   geomtyp=xyz
   geometry={angstrom,
   37
   0 au field along perp.
   C, 0.00000, 0.00000, 0.0000
   C, 0.00000, 0.00000, 1.497704
   C, 1.181776, 0.00000, 2.248397
   C, 1.096911, 0.009232, 3.633863
   C, -0.10900, -0.007016, 4.327812
   C, -1.258197, -0.032408, 3.548730
   C, -1.212268, -0.011526, 2.167217
   C, 0.395442, 1.126200, -0.715081
   C, 0.367584, 1.129129, -2.099353
   C,-0.056370, 0.004668, -2.789734
   C,-0.454857, -1.120364, -2.087804
   C,-0.427984, -1.121610, -0.702044
   H, 2.004170, 0.042456, 4.208884
   H, -2.132111, -0.010931, 1.616247
   H, 0.709272, 2.008447, -0.185908
   H, 0.667686, 2.010700, -2.637156
   H,-0.081587, 0.008128, -3.864651
   H,-0.789472, -1.995531, -2.615341
   H,-0.739210, -1.998252, -0.162186
   C, -0.084258, 0.070845, 5.819939
   C, 0.584808, -0.896265, 6.559236
   C, -0.676052, 1.139333, 6.484261
   C, 0.653494, -0.802214, 7.939544
   H, 1.035675, -1.732986, 6.056381
   C, -0.604799, 1.234500, 7.862678
   H, -1.189873, 1.900390, 5.924036
   C, 0.059642, 0.263199, 8.594548
   H, 1.164287, -1.564159, 8.500734
   H, -1.068419, 2.065211, 8.363434
   H, 0.110254, 0.335267, 9.666148
   N, -2.588084, -0.127249, 4.145312
   C, 2.543159, -0.009597, 1.590212
   H, 2.591139, -0.750083, 0.800733
   H, 2.774355, 0.951957, 1.144134
   H, 3.315929, -0.233249, 2.315538
   O, -2.727840, -0.847608, 5.083063
   O, -3.461985, 0.505962, 3.630488
   }
   hf
   optg

   f=0.5
   field,dmy,f
   hf

    So should I use the optg keyword after the line "field,dmy,f" or  the
field keyword itself  give  the  properties after optimization in the
presence of electric field?

   Thanking you in advance
   With bet regards
   Utpal Sarkar

---------------------
Dr. Utpal Sarkar
C/o: Professor Klaus Richter
Institute for Theoretical Physics
University of Regensburg
Germany