I want to optimize a structure in the presence of electric or magnetic field field in gaussian 09. I didn't find the keyword "Field" in gaussian 09 mannual clear enough for me. Experts please explain.
In addition to Opt keyword you have to add Field=X+10 in your input route section. You may vary field by changing the values X+20, X+30, X+40, etc., Field=X+10 indicates the field of 0.05 v/m.
You can try this keywords:
# B3LYP/6-31G(d) Opt=Z-Matrix Field=X+10 Nosymm
Nosymm is used to prevent "Standard Orientation". Make sure that you put your molecule in the proper orientation.
In addition to Opt keyword you have to add Field=X+10 in your input route section. You may vary field by changing the values X+20, X+30, X+40, etc., Field=X+10 indicates the field of 0.05 v/m.
Recently I am interested in doing the same kind of calculation. I have a query. How do you ascertain about this "X" which is I think nothing but the "Standard Orientation". And how can I specifically define my field direction. Thanks in advance.
Thanks to Xingyong Wang
Field=X+1 add an magnetic field of 0.0001 a.u. = 1.7 T
Field=X+2 add an magnetic field of 0.0002 a.u. = 3.4 T
......
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Field=X+10 add an magnetic field of 0.001 a.u. = 17 T
Dear Gad, thanks for the magnetic field keyword. So , how to specify for the electric field?
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