From owner-chemistry@ccl.net Tue Mar 24 13:49:00 2020 From: "Igors Mihailovs igorsm|-|cfi.lu.lv" To: CCL Subject: CCL:G: Search did not lower the energy significantly. No lower point found - Message-Id: <-54009-200324102835-2527-VoP6GyFL90BNUTMsL2JyWQ_+_server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------D2CBBA3E34321C9F84ACF43B" Date: Tue, 24 Mar 2020 16:28:13 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm_._cfi.lu.lv] This is a multi-part message in MIME format. --------------D2CBBA3E34321C9F84ACF43B Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Personally I usually use YQC by default, and then add Fermi if that does not help. But I doubt this will help in the case, as the failed process is the [scaled] steepest descent, not the usual DIIS or something. I would try three things:    *  starting NR-SCF early by adding SCF option MaxNR=x, with x being a natural number less than the default 2;    *  doing a full linear search at each iteration, by adding the SCF option FullLinear    *  probably further playing with the IOp(5/8) option values (You can find the IOp manual:         for Gaussian 16: gaussian.com/iop/         for Gaussian 09: wild.life.nctu.edu.tw/~jsyu/compchem/g09/iops2.pdf Hope this helps, Igors On 24.03.20 01:51, Eric V. Patterson eric.patterson]|[stonybrook.edu wrote: > You may also wish to try a finer grid. > > Eric V. Patterson, PhD > Stony Brook University > Department of Chemistry > > > > >> On Mar 23, 2020, at 3:59 PM, zborowsk zborowsk|*|chemia.uj.edu.pl >> > wrote: >> >> >> Sent to CCL by: zborowsk [zborowsk-.-chemia.uj.edu.pl] >> >> This is not a rule, but from my experience, if xqc does not work, yqc >> or qc can be helpful. >> >> Regards. >> >> >> W dniu 2020-03-23 14:01, ahmed amine ahmedamine01012020/agmail.com >> napisał(a): >>> Sent to CCL by: "ahmed   amine" [ahmedamine01012020:_:gmail.com >>> ] >>> Hi ccl subsribers >>> How to do if scf=xqc dont resolve a convergence problem for >>> >>> #p m062x/aug-cc-pvdz geom=connectivity scf= xqc polar pop=full >>> #p wB97XD/aug-cc-pvdz geom=connectivity scf=xqc polar pop=full >>> >>> My molecule is C22H22N3O2S2 >>> >>> the variation of E is like: >>> E= -1847.42077543512     Delta-E=       -0.252989203484 Rises=F Damp=T >>> E= -1847.65569388914     Delta-E=       -0.234918454021 Rises=F Damp=F >>> E= -1847.70195253862     Delta-E=       -0.046258649472 Rises=F Damp=F >>> E= -1847.70911096231     Delta-E=       -0.007158423694 Rises=F Damp=F >>> E= -1847.70957963744     Delta-E=       -0.000468675128 Rises=F Damp=F >>> E= -1847.70968741639     Delta-E=       -0.000107778956 Rises=F Damp=F >>> E= -1847.70970978782     Delta-E=       -0.000022371431 Rises=F Damp=F >>> E= -1847.70971399648     Delta-E=       -0.000004208660 Rises=F Damp=F >>> E= -1847.70971497056     Delta-E=       -0.000000974075 Rises=F Damp=F >>> E= -1847.70971515617     Delta-E=       -0.000000185606 Rises=F Damp=F >>> E= -1847.70971518140     Delta-E=       -0.000000025235 Rises=F Damp=F >>> E= -1847.70971518482     Delta-E=       -0.000000003422 Rises=F Damp=F >>> E= -1847.70971518576     Delta-E=       -0.000000000939 Rises=F Damp=F >>> E= -1847.70971518624     Delta-E=       -0.000000000479 Rises=F Damp=F >>> E= -1847.70971518664     Delta-E=       -0.000000000400 Rises=F Damp=F >>> E= -1847.70971518695     Delta-E=       -0.000000000305 Rises=F Damp=F >>> E= -1847.70971518533     Delta-E=        0.000000001612 Rises=F Damp=F >>> E= -1847.70971517951     Delta-E=        0.000000005826 Rises=F Damp=F >>> E= -1847.70971518071     Delta-E=       -0.000000001202 Rises=F Damp=F >>> E= -1847.70971524143     Delta-E=       -0.000000060718 Rises=F Damp=F >>> E= -1847.70971524141     Delta-E=        0.000000000021 Rises=F Damp=F >>> E= -1847.70971524178     Delta-E=       -0.000000000368 Rises=F Damp=F >>> E= -1847.70971524122     Delta-E=        0.000000000551 Rises=F Damp=F >>> E= -1847.70971524114     Delta-E=        0.000000000081 Rises=F Damp=F >>> E= -1847.70971524170     Delta-E=       -0.000000000559 Rises=F Damp=F >>> E= -1847.70971524107     Delta-E=        0.000000000632 Rises=F Damp=F >>> E= -1847.70971524061     Delta-E=        0.000000000457 Rises=F Damp=F >>> E= -1847.70971524305     Delta-E=       -0.000000002434 Rises=F Damp=F >>> E= -1847.70971524208     Delta-E=        0.000000000967 Rises=F Damp=F >>> E= -1847.70971524795     Delta-E=       -0.000000005869 Rises=F Damp=F >>> E= -1847.70971525092     Delta-E=       -0.000000002970 Rises=F Damp=F >>> E= -1847.70971525254     Delta-E=       -0.000000001618 Rises=F Damp=F >>> E= -1847.70971525093     Delta-E=        0.000000001604 Rises=F Damp=F >>> E= -1847.70971524227     Delta-E=        0.000000008662 Rises=F Damp=F >>> E= -1847.70971523601     Delta-E=        0.000000006261 Rises=F Damp=F >>> E= -1847.70971523406     Delta-E=        0.000000001952 Rises=F Damp=F >>> E= -1847.70971523210     Delta-E=        0.000000001955 Rises=F Damp=F >>> E= -1847.70971523132     Delta-E=        0.000000000786 Rises=F Damp=F >>> E= -1847.70971523025     Delta-E=        0.000000001062 Rises=F Damp=F >>> E= -1847.70971524233     Delta-E=       -0.000000012080 Rises=F Damp=F >>> E= -1847.70971524160     Delta-E=        0.000000000729 Rises=F Damp=F >>> E= -1847.70971524200     Delta-E=       -0.000000000397 Rises=F Damp=F >>> E= -1847.70971524186     Delta-E=        0.000000000146 Rises=F Damp=F >>> E= -1847.70971524268     Delta-E=       -0.000000000822 Rises=F Damp=F >>> E= -1847.70971524250     Delta-E=        0.000000000180 Rises=F Damp=F >>> E= -1847.70971524413     Delta-E=       -0.000000001630 Rises=F Damp=F >>> E= -1847.70971524502     Delta-E=       -0.000000000889 Rises=F Damp=F >>> E= -1847.70971524451     Delta-E=        0.000000000509 Rises=F Damp=F >>> E= -1847.70971524347     Delta-E=        0.000000001042 Rises=F Damp=F >>> E= -1847.70971524334     Delta-E=        0.000000000127 Rises=F Damp=F >>> E= -1847.70971524333     Delta-E=        0.000000000005 Rises=F Damp=F >>> E= -1847.70971524370     Delta-E=       -0.000000000368 Rises=F Damp=F >>> E= -1847.70971524873     Delta-E=       -0.000000005031 Rises=F Damp=F >>> E= -1847.70971524715     Delta-E=        0.000000001589 Rises=F Damp=F >>> E= -1847.70971524865     Delta-E=       -0.000000001509 Rises=F Damp=F >>> E= -1847.70971525247     Delta-E=       -0.000000003811 Rises=F Damp=F >>> E= -1847.70971524913     Delta-E=        0.000000003336 Rises=F Damp=F >>> E= -1847.70971524841     Delta-E=        0.000000000716 Rises=F Damp=F >>> E= -1847.70971524741     Delta-E=        0.000000001005 Rises=F Damp=F >>> E= -1847.70971524134     Delta-E=        0.000000006068 Rises=F Damp=F >>> E= -1847.70971524172     Delta-E=       -0.000000000377 Rises=F Damp=F >>> E= -1847.70971524207     Delta-E=       -0.000000000357 Rises=F Damp=F >>> E= -1847.70971524227     Delta-E=       -0.000000000196 Rises=F Damp=F >>> E= -1847.70971524211     Delta-E=        0.000000000164 Rises=F Damp=F >>> E= -1847.70971524198     Delta-E=        0.000000000127 Rises=F Damp=F >>> E= -1847.70971524130     Delta-E=        0.000000000674 Rises=F Damp=F >>> E= -1847.70971524132     Delta-E=       -0.000000000015 Rises=F Damp=F >>> E= -1847.70971524132     Delta-E=        0.000000000004 Rises=F Damp=F >>> E= -1847.70971524161     Delta-E=       -0.000000000296 Rises=F Damp=F >>> E= -1847.70971524209     Delta-E=       -0.000000000481 Rises=F Damp=F >>> E= -1847.70971524294     Delta-E=       -0.000000000848 Rises=F Damp=F >>> E= -1847.70971524103     Delta-E=        0.000000001907 Rises=F Damp=F >>> E= -1847.70971524196     Delta-E=       -0.000000000923 Rises=F Damp=F >>> E= -1847.70971524150     Delta-E=        0.000000000455 Rises=F Damp=F >>> E= -1847.70971524267     Delta-E=       -0.000000001165 Rises=F Damp=F >>> E= -1847.70971524265     Delta-E=        0.000000000019 Rises=F Damp=F >>> E= -1847.70971524165     Delta-E=        0.000000000997 Rises=F Damp=F >>> E= -1847.70971524116     Delta-E=        0.000000000491 Rises=F Damp=F >>> E= -1847.70971524151     Delta-E=       -0.000000000351 Rises=F Damp=F >>> E= -1847.70971524190     Delta-E=       -0.000000000389 Rises=F Damp=F >>> E= -1847.70971524198     Delta-E=       -0.000000000084 Rises=F Damp=F >>> E= -1847.70971524186     Delta-E=        0.000000000124 Rises=F Damp=F >>> E= -1847.70971524194     Delta-E=       -0.000000000079 Rises=F Damp=F >>> E= -1847.70971524168     Delta-E=        0.000000000259 Rises=F Damp=F >>> E= -1847.70971524098     Delta-E=        0.000000000701 Rises=F Damp=F >>> E= -1847.70971524098     Delta-E=       -0.000000000005 Rises=F Damp=F >>> E= -1847.70971524171     Delta-E=       -0.000000000729 Rises=F Damp=F >>> E= -1847.70971524223     Delta-E=       -0.000000000514 Rises=F Damp=F >>> E= -1847.70971524179     Delta-E=        0.000000000439 Rises=F Damp=F >>> E= -1847.70971524147     Delta-E=        0.000000000320 Rises=F Damp=F >>> E= -1847.70971524029     Delta-E=        0.000000001182 Rises=F Damp=F >>> E= -1847.70971524135     Delta-E=       -0.000000001069 Rises=F Damp=F >>> E= -1847.70971524259     Delta-E=       -0.000000001233 Rises=F Damp=F >>> E= -1847.70971524121     Delta-E=        0.000000001376 Rises=F Damp=F >>> E= -1847.70971524117     Delta-E=        0.000000000042 Rises=F Damp=F >>> E= -1847.70971524207     Delta-E=       -0.000000000897 Rises=F Damp=F >>> >>> thank's in advance>>> To recover the email address of the author of the message, please >>> change> Conferences: >>> http://server.ccl.net/chemistry/announcements/conferences/-- >> Krzysztof K. Zborowski >> Faculty of Chemistry >> Jagiellonian University in Krakow >> 2 Gronostajowa Street >> 30-387 Krakow >> Poland >> email: zborowsk*|*chemia.uj.edu.pl>> the strange characters on the top line to the - - sign. You can also>> >> E-mail to subscribers: CHEMISTRY- -ccl.net > -ccl.net> or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST- -ccl.net >> or useConferences: >> http://server.ccl.net/chemistry/announcements/conferences/>> >> > -- With best wishes, Igors Mihailovs Laboratory of Organic Materials Institute of Solid State Physics University of Latvia --------------D2CBBA3E34321C9F84ACF43B Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Personally I usually use YQC by default, and then add Fermi if that does not help. But I doubt this will help in the case, as the failed process is the [scaled] steepest descent, not the usual DIIS or something. I would try three things:
   *  starting NR-SCF early by adding SCF option MaxNR=x, with x being a natural number less than the default 2;
   *  doing a full linear search at each iteration, by adding the SCF option FullLinear
   *  probably further playing with the IOp(5/8) option values (You can find the IOp manual:
        for Gaussian 16: gaussian.com/iop/
        for Gaussian 09: wild.life.nctu.edu.tw/~jsyu/compchem/g09/iops2.pdf

Hope this helps,
Igors

On 24.03.20 01:51, Eric V. Patterson eric.patterson]|[stonybrook.edu wrote:
You may also wish to try a finer grid.

Eric V. Patterson, PhD
Stony Brook University
Department of Chemistry




On Mar 23, 2020, at 3:59 PM, zborowsk zborowsk|*|chemia.uj.edu.pl <owner-chemistry- -ccl.net> wrote:


Sent to CCL by: zborowsk [zborowsk-.-chemia.uj.edu.pl]

This is not a rule, but from my experience, if xqc does not work, yqc or qc can be helpful.

Regards.


W dniu 2020-03-23 14:01, ahmed amine ahmedamine01012020/agmail.com napisał(a):
Sent to CCL by: "ahmed   amine" [ahmedamine01012020:_:gmail.com]
Hi ccl subsribers
How to do if scf=xqc dont resolve a convergence problem for

#p m062x/aug-cc-pvdz geom=connectivity scf= xqc polar pop=full
#p wB97XD/aug-cc-pvdz geom=connectivity scf=xqc polar pop=full

My molecule is C22H22N3O2S2

the variation of E is like:
E= -1847.42077543512     Delta-E=       -0.252989203484 Rises=F Damp=T
E= -1847.65569388914     Delta-E=       -0.234918454021 Rises=F Damp=F
E= -1847.70195253862     Delta-E=       -0.046258649472 Rises=F Damp=F
E= -1847.70911096231     Delta-E=       -0.007158423694 Rises=F Damp=F
E= -1847.70957963744     Delta-E=       -0.000468675128 Rises=F Damp=F
E= -1847.70968741639     Delta-E=       -0.000107778956 Rises=F Damp=F
E= -1847.70970978782     Delta-E=       -0.000022371431 Rises=F Damp=F
E= -1847.70971399648     Delta-E=       -0.000004208660 Rises=F Damp=F
E= -1847.70971497056     Delta-E=       -0.000000974075 Rises=F Damp=F
E= -1847.70971515617     Delta-E=       -0.000000185606 Rises=F Damp=F
E= -1847.70971518140     Delta-E=       -0.000000025235 Rises=F Damp=F
E= -1847.70971518482     Delta-E=       -0.000000003422 Rises=F Damp=F
E= -1847.70971518576     Delta-E=       -0.000000000939 Rises=F Damp=F
E= -1847.70971518624     Delta-E=       -0.000000000479 Rises=F Damp=F
E= -1847.70971518664     Delta-E=       -0.000000000400 Rises=F Damp=F
E= -1847.70971518695     Delta-E=       -0.000000000305 Rises=F Damp=F
E= -1847.70971518533     Delta-E=        0.000000001612 Rises=F Damp=F
E= -1847.70971517951     Delta-E=        0.000000005826 Rises=F Damp=F
E= -1847.70971518071     Delta-E=       -0.000000001202 Rises=F Damp=F
E= -1847.70971524143     Delta-E=       -0.000000060718 Rises=F Damp=F
E= -1847.70971524141     Delta-E=        0.000000000021 Rises=F Damp=F
E= -1847.70971524178     Delta-E=       -0.000000000368 Rises=F Damp=F
E= -1847.70971524122     Delta-E=        0.000000000551 Rises=F Damp=F
E= -1847.70971524114     Delta-E=        0.000000000081 Rises=F Damp=F
E= -1847.70971524170     Delta-E=       -0.000000000559 Rises=F Damp=F
E= -1847.70971524107     Delta-E=        0.000000000632 Rises=F Damp=F
E= -1847.70971524061     Delta-E=        0.000000000457 Rises=F Damp=F
E= -1847.70971524305     Delta-E=       -0.000000002434 Rises=F Damp=F
E= -1847.70971524208     Delta-E=        0.000000000967 Rises=F Damp=F
E= -1847.70971524795     Delta-E=       -0.000000005869 Rises=F Damp=F
E= -1847.70971525092     Delta-E=       -0.000000002970 Rises=F Damp=F
E= -1847.70971525254     Delta-E=       -0.000000001618 Rises=F Damp=F
E= -1847.70971525093     Delta-E=        0.000000001604 Rises=F Damp=F
E= -1847.70971524227     Delta-E=        0.000000008662 Rises=F Damp=F
E= -1847.70971523601     Delta-E=        0.000000006261 Rises=F Damp=F
E= -1847.70971523406     Delta-E=        0.000000001952 Rises=F Damp=F
E= -1847.70971523210     Delta-E=        0.000000001955 Rises=F Damp=F
E= -1847.70971523132     Delta-E=        0.000000000786 Rises=F Damp=F
E= -1847.70971523025     Delta-E=        0.000000001062 Rises=F Damp=F
E= -1847.70971524233     Delta-E=       -0.000000012080 Rises=F Damp=F
E= -1847.70971524160     Delta-E=        0.000000000729 Rises=F Damp=F
E= -1847.70971524200     Delta-E=       -0.000000000397 Rises=F Damp=F
E= -1847.70971524186     Delta-E=        0.000000000146 Rises=F Damp=F
E= -1847.70971524268     Delta-E=       -0.000000000822 Rises=F Damp=F
E= -1847.70971524250     Delta-E=        0.000000000180 Rises=F Damp=F
E= -1847.70971524413     Delta-E=       -0.000000001630 Rises=F Damp=F
E= -1847.70971524502     Delta-E=       -0.000000000889 Rises=F Damp=F
E= -1847.70971524451     Delta-E=        0.000000000509 Rises=F Damp=F
E= -1847.70971524347     Delta-E=        0.000000001042 Rises=F Damp=F
E= -1847.70971524334     Delta-E=        0.000000000127 Rises=F Damp=F
E= -1847.70971524333     Delta-E=        0.000000000005 Rises=F Damp=F
E= -1847.70971524370     Delta-E=       -0.000000000368 Rises=F Damp=F
E= -1847.70971524873     Delta-E=       -0.000000005031 Rises=F Damp=F
E= -1847.70971524715     Delta-E=        0.000000001589 Rises=F Damp=F
E= -1847.70971524865     Delta-E=       -0.000000001509 Rises=F Damp=F
E= -1847.70971525247     Delta-E=       -0.000000003811 Rises=F Damp=F
E= -1847.70971524913     Delta-E=        0.000000003336 Rises=F Damp=F
E= -1847.70971524841     Delta-E=        0.000000000716 Rises=F Damp=F
E= -1847.70971524741     Delta-E=        0.000000001005 Rises=F Damp=F
E= -1847.70971524134     Delta-E=        0.000000006068 Rises=F Damp=F
E= -1847.70971524172     Delta-E=       -0.000000000377 Rises=F Damp=F
E= -1847.70971524207     Delta-E=       -0.000000000357 Rises=F Damp=F
E= -1847.70971524227     Delta-E=       -0.000000000196 Rises=F Damp=F
E= -1847.70971524211     Delta-E=        0.000000000164 Rises=F Damp=F
E= -1847.70971524198     Delta-E=        0.000000000127 Rises=F Damp=F
E= -1847.70971524130     Delta-E=        0.000000000674 Rises=F Damp=F
E= -1847.70971524132     Delta-E=       -0.000000000015 Rises=F Damp=F
E= -1847.70971524132     Delta-E=        0.000000000004 Rises=F Damp=F
E= -1847.70971524161     Delta-E=       -0.000000000296 Rises=F Damp=F
E= -1847.70971524209     Delta-E=       -0.000000000481 Rises=F Damp=F
E= -1847.70971524294     Delta-E=       -0.000000000848 Rises=F Damp=F
E= -1847.70971524103     Delta-E=        0.000000001907 Rises=F Damp=F
E= -1847.70971524196     Delta-E=       -0.000000000923 Rises=F Damp=F
E= -1847.70971524150     Delta-E=        0.000000000455 Rises=F Damp=F
E= -1847.70971524267     Delta-E=       -0.000000001165 Rises=F Damp=F
E= -1847.70971524265     Delta-E=        0.000000000019 Rises=F Damp=F
E= -1847.70971524165     Delta-E=        0.000000000997 Rises=F Damp=F
E= -1847.70971524116     Delta-E=        0.000000000491 Rises=F Damp=F
E= -1847.70971524151     Delta-E=       -0.000000000351 Rises=F Damp=F
E= -1847.70971524190     Delta-E=       -0.000000000389 Rises=F Damp=F
E= -1847.70971524198     Delta-E=       -0.000000000084 Rises=F Damp=F
E= -1847.70971524186     Delta-E=        0.000000000124 Rises=F Damp=F
E= -1847.70971524194     Delta-E=       -0.000000000079 Rises=F Damp=F
E= -1847.70971524168     Delta-E=        0.000000000259 Rises=F Damp=F
E= -1847.70971524098     Delta-E=        0.000000000701 Rises=F Damp=F
E= -1847.70971524098     Delta-E=       -0.000000000005 Rises=F Damp=F
E= -1847.70971524171     Delta-E=       -0.000000000729 Rises=F Damp=F
E= -1847.70971524223     Delta-E=       -0.000000000514 Rises=F Damp=F
E= -1847.70971524179     Delta-E=        0.000000000439 Rises=F Damp=F
E= -1847.70971524147     Delta-E=        0.000000000320 Rises=F Damp=F
E= -1847.70971524029     Delta-E=        0.000000001182 Rises=F Damp=F
E= -1847.70971524135     Delta-E=       -0.000000001069 Rises=F Damp=F
E= -1847.70971524259     Delta-E=       -0.000000001233 Rises=F Damp=F
E= -1847.70971524121     Delta-E=        0.000000001376 Rises=F Damp=F
E= -1847.70971524117     Delta-E=        0.000000000042 Rises=F Damp=F
E= -1847.70971524207     Delta-E=       -0.000000000897 Rises=F Damp=F

thank's in advance



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Krzysztof K. Zborowski
Faculty of Chemistry
Jagiellonian University in Krakow
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Poland
email: zborowsk*|*chemia.uj.edu.pl



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-- 
With best wishes,
Igors Mihailovs
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia
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