CCL: Gaussian 09 limit on SCF for MM

Setting SCF(MaxCycle=N) is not enough instead of tweeking iOPs?



El 11 jul 2022, a las 16:12, João Paulo Araújo joaojpkl56++gmail.com <owner-chemistry++ccl.net> escribió:

IOp(1/152)

L103: Control of MaxStp (allocated max number of steps in L103).

0 Default: compute based on number of variables, NStep, etc.
N>0 Make MaxStp at least N.
N<0 Make MaxStp at least -N.

Em seg., 11 de jul. de 2022 às 10:02, Massimo Ottonelli Massimo.Ottonelli|a|unige.it <owner-chemistry() ccl.net> escreveu:

Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli*|*unige.it]
  Dear all,
  performing an scf MM (Uff) calculations on a very large system with 
G09 I get an error since the limit of
  scf steps is passed.
  I remember that the MaxStp limit (default ) can be overcomed with 
the IOP command but I don't remember the
  correct sintax. Could someone help me in recover it?

    Thanks in advance

--
======================================================
  Dr. Massimo Ottonelli, PhD in Chimica Teorica
  Address: Universita' degli studi di Genova
                   via Dodecaneso, 31 I-16146 Genova
                   Dipartimento di Chimica e Chimica Industriale
                   Laboratorio di Chimica Teorica e Quantistica
  E-mail:massimo.ottonelli * unige.it
  Tel: +39-010-3536105
  ======================================================



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