From owner-chemistry@ccl.net Tue Jul 12 08:44:01 2022 From: "Massimo Ottonelli Massimo.Ottonelli~!~unige.it" To: CCL Subject: CCL: Gaussian 09 limit on SCF for MM Message-Id: <-54773-220712084311-5123-WHk9k6agdhoMubsscOla7g[]server.ccl.net> X-Original-From: Massimo Ottonelli Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Date: Tue, 12 Jul 2022 14:43:03 +0200 MIME-Version: 1.0 Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli:-:unige.it] Dear Araújo, thanks for the advice, I have already tried this option and it doesn't work; the MaxStp is unchanged. Regards "João Paulo Araújo joaojpkl56++gmail.com" ha scritto: > 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. > > >> > -- ====================================================== 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 ====================================================== From owner-chemistry@ccl.net Tue Jul 12 10:03:01 2022 From: "Massimo Ottonelli Massimo.Ottonelli(_)unige.it" To: CCL Subject: CCL: Gaussian 09 limit on SCF for MM - Solved Message-Id: <-54774-220712095001-3421-Go2tmmv4z0ex0XKpXuupvA__server.ccl.net> X-Original-From: Massimo Ottonelli Content-Disposition: inline Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Date: Tue, 12 Jul 2022 15:49:53 +0200 MIME-Version: 1.0 Sent to CCL by: Massimo Ottonelli [Massimo.Ottonelli.:.unige.it] Dear all, in the hope that it will be of help for someone else I remembered the correct syntax involving link 402. IOP (4/120 = N) where N is the number of scf microiterations in MM Regards -- ====================================================== 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 ======================================================