From owner-chemistry@ccl.net Mon Mar 23 05:01:01 2020 From: "Partha Sengupta anapspsmo[A]gmail.com" To: CCL Subject: CCL: Submission of question to CCL Message-Id: <-54005-200323022850-10137-1BPXhIw4m0+G+i6ekuCq2w^^server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary="0000000000003ef8a005a17fbf72" Date: Mon, 23 Mar 2020 11:58:32 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo(_)gmail.com] --0000000000003ef8a005a17fbf72 Content-Type: text/plain; charset="UTF-8" Sir, Unfortunately, I forgot the procedure to submit querry to CCL. Please help. PSSengupta -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --0000000000003ef8a005a17fbf72 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Sir, Unfortunately,=C2=A0 I forgot the procedure to submit= querry=C2=A0to CCL. Please help.
PSSengupta

=
--
Dr. Partha Sarathi Sengupta=
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
--0000000000003ef8a005a17fbf72-- From owner-chemistry@ccl.net Mon Mar 23 13:36:00 2020 From: "ahmed amine ahmedamine01012020/a\gmail.com" To: CCL Subject: CCL: Search did not lower the energy significantly. No lower point found - Message-Id: <-54006-200323100200-7244-crKhOjnm0r7EYABuAM2XJA=server.ccl.net> X-Original-From: "ahmed amine" Date: Mon, 23 Mar 2020 10:01:58 -0400 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 From owner-chemistry@ccl.net Mon Mar 23 16:07:01 2020 From: "zborowsk zborowsk|*|chemia.uj.edu.pl" To: CCL Subject: CCL: Search did not lower the energy significantly. No lower point found - Message-Id: <-54007-200323160006-896-MIm+GacTAQtbcqK5SQJpfQ]![server.ccl.net> X-Original-From: zborowsk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 23 Mar 2020 19:59:55 +0000 MIME-Version: 1.0 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 > > > > -= This is automatically added to each message by the mailing script > =- > 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 From owner-chemistry@ccl.net Mon Mar 23 19:55:00 2020 From: "Eric V. Patterson eric.patterson]|[stonybrook.edu" To: CCL Subject: CCL: Search did not lower the energy significantly. No lower point found - Message-Id: <-54008-200323195202-23575-YmL40oKSJwsC+4eqzyTojg{:}server.ccl.net> X-Original-From: "Eric V. Patterson" Content-Type: multipart/alternative; boundary="Apple-Mail=_B24AEB69-D559-4439-B126-1532DCD51721" Date: Mon, 23 Mar 2020 19:51:52 -0400 Mime-Version: 1.0 (Mac OS X Mail 13.0 \(3608.60.0.2.5\)) Sent to CCL by: "Eric V. Patterson" [eric.patterson%stonybrook.edu] --Apple-Mail=_B24AEB69-D559-4439-B126-1532DCD51721 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 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: >=20 >=20 > Sent to CCL by: zborowsk [zborowsk-.-chemia.uj.edu.pl] >=20 > This is not a rule, but from my experience, if xqc does not work, yqc = or qc can be helpful. >=20 > Regards. >=20 >=20 > W dniu 2020-03-23 14:01, ahmed amine ahmedamine01012020/agmail.com = napisa=C5=82(a): >> Sent to CCL by: "ahmed amine" [ahmedamine01012020:_:gmail.com] >> Hi ccl subsribers >> How to do if scf=3Dxqc dont resolve a convergence problem for >>=20 >> #p m062x/aug-cc-pvdz geom=3Dconnectivity scf=3D xqc polar pop=3Dfull >> #p wB97XD/aug-cc-pvdz geom=3Dconnectivity scf=3Dxqc polar pop=3Dfull >>=20 >> My molecule is C22H22N3O2S2 >>=20 >> the variation of E is like: >> E=3D -1847.42077543512 Delta-E=3D -0.252989203484 Rises=3DF = Damp=3DT >> E=3D -1847.65569388914 Delta-E=3D -0.234918454021 Rises=3DF = Damp=3DF >> E=3D -1847.70195253862 Delta-E=3D -0.046258649472 Rises=3DF = Damp=3DF >> E=3D -1847.70911096231 Delta-E=3D -0.007158423694 Rises=3DF = Damp=3DF >> E=3D -1847.70957963744 Delta-E=3D -0.000468675128 Rises=3DF = Damp=3DF >> E=3D -1847.70968741639 Delta-E=3D -0.000107778956 Rises=3DF = Damp=3DF >> E=3D -1847.70970978782 Delta-E=3D -0.000022371431 Rises=3DF = Damp=3DF >> E=3D -1847.70971399648 Delta-E=3D -0.000004208660 Rises=3DF = Damp=3DF >> E=3D -1847.70971497056 Delta-E=3D -0.000000974075 Rises=3DF = Damp=3DF >> E=3D -1847.70971515617 Delta-E=3D -0.000000185606 Rises=3DF = Damp=3DF >> E=3D -1847.70971518140 Delta-E=3D -0.000000025235 Rises=3DF = Damp=3DF >> E=3D -1847.70971518482 Delta-E=3D -0.000000003422 Rises=3DF = Damp=3DF >> E=3D -1847.70971518576 Delta-E=3D -0.000000000939 Rises=3DF = Damp=3DF >> E=3D -1847.70971518624 Delta-E=3D -0.000000000479 Rises=3DF = Damp=3DF >> E=3D -1847.70971518664 Delta-E=3D -0.000000000400 Rises=3DF = Damp=3DF >> E=3D -1847.70971518695 Delta-E=3D -0.000000000305 Rises=3DF = Damp=3DF >> E=3D -1847.70971518533 Delta-E=3D 0.000000001612 Rises=3DF = Damp=3DF >> E=3D -1847.70971517951 Delta-E=3D 0.000000005826 Rises=3DF = Damp=3DF >> E=3D -1847.70971518071 Delta-E=3D -0.000000001202 Rises=3DF = Damp=3DF >> E=3D -1847.70971524143 Delta-E=3D -0.000000060718 Rises=3DF = Damp=3DF >> E=3D -1847.70971524141 Delta-E=3D 0.000000000021 Rises=3DF = Damp=3DF >> E=3D -1847.70971524178 Delta-E=3D -0.000000000368 Rises=3DF = Damp=3DF >> E=3D -1847.70971524122 Delta-E=3D 0.000000000551 Rises=3DF = Damp=3DF >> E=3D -1847.70971524114 Delta-E=3D 0.000000000081 Rises=3DF = Damp=3DF >> E=3D -1847.70971524170 Delta-E=3D -0.000000000559 Rises=3DF = Damp=3DF >> E=3D -1847.70971524107 Delta-E=3D 0.000000000632 Rises=3DF = Damp=3DF >> E=3D -1847.70971524061 Delta-E=3D 0.000000000457 Rises=3DF = Damp=3DF >> E=3D -1847.70971524305 Delta-E=3D -0.000000002434 Rises=3DF = Damp=3DF >> E=3D -1847.70971524208 Delta-E=3D 0.000000000967 Rises=3DF = Damp=3DF >> E=3D -1847.70971524795 Delta-E=3D -0.000000005869 Rises=3DF = Damp=3DF >> E=3D -1847.70971525092 Delta-E=3D -0.000000002970 Rises=3DF = Damp=3DF >> E=3D -1847.70971525254 Delta-E=3D -0.000000001618 Rises=3DF = Damp=3DF >> E=3D -1847.70971525093 Delta-E=3D 0.000000001604 Rises=3DF = Damp=3DF >> E=3D -1847.70971524227 Delta-E=3D 0.000000008662 Rises=3DF = Damp=3DF >> E=3D -1847.70971523601 Delta-E=3D 0.000000006261 Rises=3DF = Damp=3DF >> E=3D -1847.70971523406 Delta-E=3D 0.000000001952 Rises=3DF = Damp=3DF >> E=3D -1847.70971523210 Delta-E=3D 0.000000001955 Rises=3DF = Damp=3DF >> E=3D -1847.70971523132 Delta-E=3D 0.000000000786 Rises=3DF = Damp=3DF >> E=3D -1847.70971523025 Delta-E=3D 0.000000001062 Rises=3DF = Damp=3DF >> E=3D -1847.70971524233 Delta-E=3D -0.000000012080 Rises=3DF = Damp=3DF >> E=3D -1847.70971524160 Delta-E=3D 0.000000000729 Rises=3DF = Damp=3DF >> E=3D -1847.70971524200 Delta-E=3D -0.000000000397 Rises=3DF = Damp=3DF >> E=3D -1847.70971524186 Delta-E=3D 0.000000000146 Rises=3DF = Damp=3DF >> E=3D -1847.70971524268 Delta-E=3D -0.000000000822 Rises=3DF = Damp=3DF >> E=3D -1847.70971524250 Delta-E=3D 0.000000000180 Rises=3DF = Damp=3DF >> E=3D -1847.70971524413 Delta-E=3D -0.000000001630 Rises=3DF = Damp=3DF >> E=3D -1847.70971524502 Delta-E=3D -0.000000000889 Rises=3DF = Damp=3DF >> E=3D -1847.70971524451 Delta-E=3D 0.000000000509 Rises=3DF = Damp=3DF >> E=3D -1847.70971524347 Delta-E=3D 0.000000001042 Rises=3DF = Damp=3DF >> E=3D -1847.70971524334 Delta-E=3D 0.000000000127 Rises=3DF = Damp=3DF >> E=3D -1847.70971524333 Delta-E=3D 0.000000000005 Rises=3DF = Damp=3DF >> E=3D -1847.70971524370 Delta-E=3D -0.000000000368 Rises=3DF = Damp=3DF >> E=3D -1847.70971524873 Delta-E=3D -0.000000005031 Rises=3DF = Damp=3DF >> E=3D -1847.70971524715 Delta-E=3D 0.000000001589 Rises=3DF = Damp=3DF >> E=3D -1847.70971524865 Delta-E=3D -0.000000001509 Rises=3DF = Damp=3DF >> E=3D -1847.70971525247 Delta-E=3D -0.000000003811 Rises=3DF = Damp=3DF >> E=3D -1847.70971524913 Delta-E=3D 0.000000003336 Rises=3DF = Damp=3DF >> E=3D -1847.70971524841 Delta-E=3D 0.000000000716 Rises=3DF = Damp=3DF >> E=3D -1847.70971524741 Delta-E=3D 0.000000001005 Rises=3DF = Damp=3DF >> E=3D -1847.70971524134 Delta-E=3D 0.000000006068 Rises=3DF = Damp=3DF >> E=3D -1847.70971524172 Delta-E=3D -0.000000000377 Rises=3DF = Damp=3DF >> E=3D -1847.70971524207 Delta-E=3D -0.000000000357 Rises=3DF = Damp=3DF >> E=3D -1847.70971524227 Delta-E=3D -0.000000000196 Rises=3DF = Damp=3DF >> E=3D -1847.70971524211 Delta-E=3D 0.000000000164 Rises=3DF = Damp=3DF >> E=3D -1847.70971524198 Delta-E=3D 0.000000000127 Rises=3DF = Damp=3DF >> E=3D -1847.70971524130 Delta-E=3D 0.000000000674 Rises=3DF = Damp=3DF >> E=3D -1847.70971524132 Delta-E=3D -0.000000000015 Rises=3DF = Damp=3DF >> E=3D -1847.70971524132 Delta-E=3D 0.000000000004 Rises=3DF = Damp=3DF >> E=3D -1847.70971524161 Delta-E=3D -0.000000000296 Rises=3DF = Damp=3DF >> E=3D -1847.70971524209 Delta-E=3D -0.000000000481 Rises=3DF = Damp=3DF >> E=3D -1847.70971524294 Delta-E=3D -0.000000000848 Rises=3DF = Damp=3DF >> E=3D -1847.70971524103 Delta-E=3D 0.000000001907 Rises=3DF = Damp=3DF >> E=3D -1847.70971524196 Delta-E=3D -0.000000000923 Rises=3DF = Damp=3DF >> E=3D -1847.70971524150 Delta-E=3D 0.000000000455 Rises=3DF = Damp=3DF >> E=3D -1847.70971524267 Delta-E=3D -0.000000001165 Rises=3DF = Damp=3DF >> E=3D -1847.70971524265 Delta-E=3D 0.000000000019 Rises=3DF = Damp=3DF >> E=3D -1847.70971524165 Delta-E=3D 0.000000000997 Rises=3DF = Damp=3DF >> E=3D -1847.70971524116 Delta-E=3D 0.000000000491 Rises=3DF = Damp=3DF >> E=3D -1847.70971524151 Delta-E=3D -0.000000000351 Rises=3DF = Damp=3DF >> E=3D -1847.70971524190 Delta-E=3D -0.000000000389 Rises=3DF = Damp=3DF >> E=3D -1847.70971524198 Delta-E=3D -0.000000000084 Rises=3DF = Damp=3DF >> E=3D -1847.70971524186 Delta-E=3D 0.000000000124 Rises=3DF = Damp=3DF >> E=3D -1847.70971524194 Delta-E=3D -0.000000000079 Rises=3DF = Damp=3DF >> E=3D -1847.70971524168 Delta-E=3D 0.000000000259 Rises=3DF = Damp=3DF >> E=3D -1847.70971524098 Delta-E=3D 0.000000000701 Rises=3DF = Damp=3DF >> E=3D -1847.70971524098 Delta-E=3D -0.000000000005 Rises=3DF = Damp=3DF >> E=3D -1847.70971524171 Delta-E=3D -0.000000000729 Rises=3DF = Damp=3DF >> E=3D -1847.70971524223 Delta-E=3D -0.000000000514 Rises=3DF = Damp=3DF >> E=3D -1847.70971524179 Delta-E=3D 0.000000000439 Rises=3DF = Damp=3DF >> E=3D -1847.70971524147 Delta-E=3D 0.000000000320 Rises=3DF = Damp=3DF >> E=3D -1847.70971524029 Delta-E=3D 0.000000001182 Rises=3DF = Damp=3DF >> E=3D -1847.70971524135 Delta-E=3D -0.000000001069 Rises=3DF = Damp=3DF >> E=3D -1847.70971524259 Delta-E=3D -0.000000001233 Rises=3DF = Damp=3DF >> E=3D -1847.70971524121 Delta-E=3D 0.000000001376 Rises=3DF = Damp=3DF >> E=3D -1847.70971524117 Delta-E=3D 0.000000000042 Rises=3DF = Damp=3DF >> E=3D -1847.70971524207 Delta-E=3D -0.000000000897 Rises=3DF = Damp=3DF >>=20 >> thank's in advance >>=20 >>=20 >>=20 >> -=3D This is automatically added to each message by the mailing = script =3D- >> To recover the email address of the author of the message, please = change> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/--=20 > Krzysztof K. Zborowski > Faculty of Chemistry > Jagiellonian University in Krakow > 2 Gronostajowa Street > 30-387 Krakow > Poland > email: zborowsk*|*chemia.uj.edu.pl >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20=>=20>=20Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_B24AEB69-D559-4439-B126-1532DCD51721 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 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 napisa=C5=82(a):
Sent to CCL by: "ahmed =   amine" [ahmedamine01012020:_:gmail.com]
Hi ccl subsribers
How to do if scf=3Dxqc dont resolve a convergence problem = for

#p m062x/aug-cc-pvdz geom=3Dconnectivity = scf=3D xqc polar pop=3Dfull
#p wB97XD/aug-cc-pvdz = geom=3Dconnectivity scf=3Dxqc polar pop=3Dfull

My molecule is C22H22N3O2S2

the = variation of E is like:
E=3D -1847.42077543512 =     Delta-E=3D =       -0.252989203484 Rises=3DF Damp=3DT
E=3D -1847.65569388914     Delta-E=3D =       -0.234918454021 Rises=3DF Damp=3DF
E=3D -1847.70195253862     Delta-E=3D =       -0.046258649472 Rises=3DF Damp=3DF
E=3D -1847.70911096231     Delta-E=3D =       -0.007158423694 Rises=3DF Damp=3DF
E=3D -1847.70957963744     Delta-E=3D =       -0.000468675128 Rises=3DF Damp=3DF
E=3D -1847.70968741639     Delta-E=3D =       -0.000107778956 Rises=3DF Damp=3DF
E=3D -1847.70970978782     Delta-E=3D =       -0.000022371431 Rises=3DF Damp=3DF
E=3D -1847.70971399648     Delta-E=3D =       -0.000004208660 Rises=3DF Damp=3DF
E=3D -1847.70971497056     Delta-E=3D =       -0.000000974075 Rises=3DF Damp=3DF
E=3D -1847.70971515617     Delta-E=3D =       -0.000000185606 Rises=3DF Damp=3DF
E=3D -1847.70971518140     Delta-E=3D =       -0.000000025235 Rises=3DF Damp=3DF
E=3D -1847.70971518482     Delta-E=3D =       -0.000000003422 Rises=3DF Damp=3DF
E=3D -1847.70971518576     Delta-E=3D =       -0.000000000939 Rises=3DF Damp=3DF
E=3D -1847.70971518624     Delta-E=3D =       -0.000000000479 Rises=3DF Damp=3DF
E=3D -1847.70971518664     Delta-E=3D =       -0.000000000400 Rises=3DF Damp=3DF
E=3D -1847.70971518695     Delta-E=3D =       -0.000000000305 Rises=3DF Damp=3DF
E=3D -1847.70971518533     Delta-E=3D =        0.000000001612 Rises=3DF = Damp=3DF
E=3D -1847.70971517951 =     Delta-E=3D =        0.000000005826 Rises=3DF = Damp=3DF
E=3D -1847.70971518071 =     Delta-E=3D =       -0.000000001202 Rises=3DF Damp=3DF
E=3D -1847.70971524143     Delta-E=3D =       -0.000000060718 Rises=3DF Damp=3DF
E=3D -1847.70971524141     Delta-E=3D =        0.000000000021 Rises=3DF = Damp=3DF
E=3D -1847.70971524178 =     Delta-E=3D =       -0.000000000368 Rises=3DF Damp=3DF
E=3D -1847.70971524122     Delta-E=3D =        0.000000000551 Rises=3DF = Damp=3DF
E=3D -1847.70971524114 =     Delta-E=3D =        0.000000000081 Rises=3DF = Damp=3DF
E=3D -1847.70971524170 =     Delta-E=3D =       -0.000000000559 Rises=3DF Damp=3DF
E=3D -1847.70971524107     Delta-E=3D =        0.000000000632 Rises=3DF = Damp=3DF
E=3D -1847.70971524061 =     Delta-E=3D =        0.000000000457 Rises=3DF = Damp=3DF
E=3D -1847.70971524305 =     Delta-E=3D =       -0.000000002434 Rises=3DF Damp=3DF
E=3D -1847.70971524208     Delta-E=3D =        0.000000000967 Rises=3DF = Damp=3DF
E=3D -1847.70971524795 =     Delta-E=3D =       -0.000000005869 Rises=3DF Damp=3DF
E=3D -1847.70971525092     Delta-E=3D =       -0.000000002970 Rises=3DF Damp=3DF
E=3D -1847.70971525254     Delta-E=3D =       -0.000000001618 Rises=3DF Damp=3DF
E=3D -1847.70971525093     Delta-E=3D =        0.000000001604 Rises=3DF = Damp=3DF
E=3D -1847.70971524227 =     Delta-E=3D =        0.000000008662 Rises=3DF = Damp=3DF
E=3D -1847.70971523601 =     Delta-E=3D =        0.000000006261 Rises=3DF = Damp=3DF
E=3D -1847.70971523406 =     Delta-E=3D =        0.000000001952 Rises=3DF = Damp=3DF
E=3D -1847.70971523210 =     Delta-E=3D =        0.000000001955 Rises=3DF = Damp=3DF
E=3D -1847.70971523132 =     Delta-E=3D =        0.000000000786 Rises=3DF = Damp=3DF
E=3D -1847.70971523025 =     Delta-E=3D =        0.000000001062 Rises=3DF = Damp=3DF
E=3D -1847.70971524233 =     Delta-E=3D =       -0.000000012080 Rises=3DF Damp=3DF
E=3D -1847.70971524160     Delta-E=3D =        0.000000000729 Rises=3DF = Damp=3DF
E=3D -1847.70971524200 =     Delta-E=3D =       -0.000000000397 Rises=3DF Damp=3DF
E=3D -1847.70971524186     Delta-E=3D =        0.000000000146 Rises=3DF = Damp=3DF
E=3D -1847.70971524268 =     Delta-E=3D =       -0.000000000822 Rises=3DF Damp=3DF
E=3D -1847.70971524250     Delta-E=3D =        0.000000000180 Rises=3DF = Damp=3DF
E=3D -1847.70971524413 =     Delta-E=3D =       -0.000000001630 Rises=3DF Damp=3DF
E=3D -1847.70971524502     Delta-E=3D =       -0.000000000889 Rises=3DF Damp=3DF
E=3D -1847.70971524451     Delta-E=3D =        0.000000000509 Rises=3DF = Damp=3DF
E=3D -1847.70971524347 =     Delta-E=3D =        0.000000001042 Rises=3DF = Damp=3DF
E=3D -1847.70971524334 =     Delta-E=3D =        0.000000000127 Rises=3DF = Damp=3DF
E=3D -1847.70971524333 =     Delta-E=3D =        0.000000000005 Rises=3DF = Damp=3DF
E=3D -1847.70971524370 =     Delta-E=3D =       -0.000000000368 Rises=3DF Damp=3DF
E=3D -1847.70971524873     Delta-E=3D =       -0.000000005031 Rises=3DF Damp=3DF
E=3D -1847.70971524715     Delta-E=3D =        0.000000001589 Rises=3DF = Damp=3DF
E=3D -1847.70971524865 =     Delta-E=3D =       -0.000000001509 Rises=3DF Damp=3DF
E=3D -1847.70971525247     Delta-E=3D =       -0.000000003811 Rises=3DF Damp=3DF
E=3D -1847.70971524913     Delta-E=3D =        0.000000003336 Rises=3DF = Damp=3DF
E=3D -1847.70971524841 =     Delta-E=3D =        0.000000000716 Rises=3DF = Damp=3DF
E=3D -1847.70971524741 =     Delta-E=3D =        0.000000001005 Rises=3DF = Damp=3DF
E=3D -1847.70971524134 =     Delta-E=3D =        0.000000006068 Rises=3DF = Damp=3DF
E=3D -1847.70971524172 =     Delta-E=3D =       -0.000000000377 Rises=3DF Damp=3DF
E=3D -1847.70971524207     Delta-E=3D =       -0.000000000357 Rises=3DF Damp=3DF
E=3D -1847.70971524227     Delta-E=3D =       -0.000000000196 Rises=3DF Damp=3DF
E=3D -1847.70971524211     Delta-E=3D =        0.000000000164 Rises=3DF = Damp=3DF
E=3D -1847.70971524198 =     Delta-E=3D =        0.000000000127 Rises=3DF = Damp=3DF
E=3D -1847.70971524130 =     Delta-E=3D =        0.000000000674 Rises=3DF = Damp=3DF
E=3D -1847.70971524132 =     Delta-E=3D =       -0.000000000015 Rises=3DF Damp=3DF
E=3D -1847.70971524132     Delta-E=3D =        0.000000000004 Rises=3DF = Damp=3DF
E=3D -1847.70971524161 =     Delta-E=3D =       -0.000000000296 Rises=3DF Damp=3DF
E=3D -1847.70971524209     Delta-E=3D =       -0.000000000481 Rises=3DF Damp=3DF
E=3D -1847.70971524294     Delta-E=3D =       -0.000000000848 Rises=3DF Damp=3DF
E=3D -1847.70971524103     Delta-E=3D =        0.000000001907 Rises=3DF = Damp=3DF
E=3D -1847.70971524196 =     Delta-E=3D =       -0.000000000923 Rises=3DF Damp=3DF
E=3D -1847.70971524150     Delta-E=3D =        0.000000000455 Rises=3DF = Damp=3DF
E=3D -1847.70971524267 =     Delta-E=3D =       -0.000000001165 Rises=3DF Damp=3DF
E=3D -1847.70971524265     Delta-E=3D =        0.000000000019 Rises=3DF = Damp=3DF
E=3D -1847.70971524165 =     Delta-E=3D =        0.000000000997 Rises=3DF = Damp=3DF
E=3D -1847.70971524116 =     Delta-E=3D =        0.000000000491 Rises=3DF = Damp=3DF
E=3D -1847.70971524151 =     Delta-E=3D =       -0.000000000351 Rises=3DF Damp=3DF
E=3D -1847.70971524190     Delta-E=3D =       -0.000000000389 Rises=3DF Damp=3DF
E=3D -1847.70971524198     Delta-E=3D =       -0.000000000084 Rises=3DF Damp=3DF
E=3D -1847.70971524186     Delta-E=3D =        0.000000000124 Rises=3DF = Damp=3DF
E=3D -1847.70971524194 =     Delta-E=3D =       -0.000000000079 Rises=3DF Damp=3DF
E=3D -1847.70971524168     Delta-E=3D =        0.000000000259 Rises=3DF = Damp=3DF
E=3D -1847.70971524098 =     Delta-E=3D =        0.000000000701 Rises=3DF = Damp=3DF
E=3D -1847.70971524098 =     Delta-E=3D =       -0.000000000005 Rises=3DF Damp=3DF
E=3D -1847.70971524171     Delta-E=3D =       -0.000000000729 Rises=3DF Damp=3DF
E=3D -1847.70971524223     Delta-E=3D =       -0.000000000514 Rises=3DF Damp=3DF
E=3D -1847.70971524179     Delta-E=3D =        0.000000000439 Rises=3DF = Damp=3DF
E=3D -1847.70971524147 =     Delta-E=3D =        0.000000000320 Rises=3DF = Damp=3DF
E=3D -1847.70971524029 =     Delta-E=3D =        0.000000001182 Rises=3DF = Damp=3DF
E=3D -1847.70971524135 =     Delta-E=3D =       -0.000000001069 Rises=3DF Damp=3DF
E=3D -1847.70971524259     Delta-E=3D =       -0.000000001233 Rises=3DF Damp=3DF
E=3D -1847.70971524121     Delta-E=3D =        0.000000001376 Rises=3DF = Damp=3DF
E=3D -1847.70971524117 =     Delta-E=3D =        0.000000000042 Rises=3DF = Damp=3DF
E=3D -1847.70971524207 =     Delta-E=3D =       -0.000000000897 Rises=3DF Damp=3DF

thank's in advance



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Krzysztof K. Zborowski
Faculty= of Chemistry
Jagiellonian University in Krakow
2 Gronostajowa Street
30-387 Krakow
Poland
email: zborowsk*|*chemia.uj.edu.pl



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