CCL:G: convergence-maximum displacement

 Sent to CCL by: Orlin Blajiev [blajiev^^vub.ac.be]
 Hi again,
 I would like to post again the question about how to neglect the "Maximum
 Displacement     0.125614     0.007200     NO" convergence option in
 Gaussian. I would like just to proceed to a frequency calculation.
 Thanks very much in advance.
 Orlin
 >
 >Sent to CCL by: "Kalju Kahn" [kalju+/-chem.ucsb.edu]
 >Orlin,
 >
 >If you loosen these criteria too much, you will have a successful
 >calculation but the structure found will be too far from the true minimum.
 > Being able to do a calculation is not the same thing as being able to get
 >the correct result.
 >
 >If you really want to neglect displacement conditions, just use the
 >geometry that gave the results below (or pick a geometry with the lowest
 >energy from your search).
 >
 >Your forces are small, the PES must be very flat in the region you are in:
 >large changes in the structure will cause only small change in energy.
 >You may want to make sure that your structure is a minimum, not a saddle
 >point or a some plateau via frequency calculation.  You should not have
 >negative frequencies.   After the frequency calculation, it will not hurt
 >to try Opt=ReadFC, Geom=Check; you might find a better structure quickly
 >using the correct Hessian.
 >
 >Kalju
 >
 >>
 >> Sent to CCL by: Orlin Blajiev [blajiev%x%vub.ac.be]
 >> Hi,
 >>
 >> I will appreciate an advise how to relax  Maximum Displacement
 condition
 >> (or neglect it althogether). I am already using IOP(1/7=1200).
 >>
 >> Maximum Force            0.000275     0.001800     YES
 >>  RMS     Force            0.000063     0.001200     YES
 >>  Maximum Displacement     0.125614     0.007200     NO
 >>  RMS     Displacement     0.017703     0.004800     NO
 >>
 >> Thank in advance.
 >>
 >> Orlin
 >>
 >> Orlin Blajiev
 >> Electrochemical and Surface Engineering (SURF)
 >> Faculty of Applied Science
 >> Vrije Universiteit Brussel
 >> Pleinlaan 2 - 1050 Brussels - Belgium
 >> tel: ++32 2 6293538 - fax: ++32 2 6293200>
 >>
 >>
 >
 >
 >~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 >Dr. Kalju Kahn
 >Department of Chemistry and Biochemistry
 >UC Santa Barbara, CA 93106>
 >
 >
 >
 Orlin Blajiev
 Electrochemical and Surface Engineering (SURF)
 Faculty of Applied Science
 Vrije Universiteit Brussel
 Pleinlaan 2 - 1050 Brussels - Belgium
 tel: ++32 2 6293538 - fax: ++32 2 6293200