[molpro-user] maxcyc question

[Rika Kobayashi]

Hello,
One of our users at the National Facility is hitting the MULTI termination:

  39   73   36    0    -796.17836364    -796.17836364    0.00000000    0.00002156 0.00000002 0.00001138  0.25D-04    103.21

 ** WVFN ****  MAXIMUM NUMBER OF ITERATIONS REACHED

The convergence behaviour does appear to be heading towards convergence
albeit very slowly. I notice from the source that maxcyc appears to be
hardwired to a maximum of 39:
   maxcyc=min0(maxcyc,39)
Is it safe to increase this number or are their adverse knock-on effects?
Alternatively, with Seth Olsen's help we have experimented with a variety
of restarts including using matrop, but to no effect. Is there anything
else we could try?

Rika

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Dr Rika Kobayashi			
Computational Chemistry Consultant

ANU Supercomputer Facility		phone: (02) 6125 5986
Australian National University          fax:   (02) 6125 8199
Canberra, ACT 0200,			
Australia                               

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