I would like to recalculate the Hessian matrix during a simple minimum search within the geometry optimization of Gaussian 09. However, the option 'recalcfc=N' does not work for me with the following input (N=5):
#p MP2/6-31++G** opt=(recalcfc=5)
CH4
0 1
C 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.1100209960
H 1.0465378314 0.0000000000 -0.3700069987
H -0.5232689157 0.9063283480 -0.3700069987
H -0.5232689157 -0.9063283480 -0.3700069987
Could you please help me how to use this option?
Dear Roland,
I just faced the same problem and I guess that the key to the puzzle is pretty - the given keyword is just not implemented in G09 but it is present in G16 (you can easily check this by going through keyword list for G09, for instance, here: http://thiele.ruc.dk/~spanget/help/g09/l_keywords09.htm)
Hope this helps!
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