From owner-chemistry@ccl.net Fri Mar 27 06:08:01 2020 From: "Jan Jensen jhjensen^chem.ku.dk" To: CCL Subject: CCL: Machine Learning in Chemistry Message-Id: <-54014-200327060155-932-cpw0Rp92v+3tfh6FPppLPg===server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary="0000000000005accc305a1d330de" Date: Fri, 27 Mar 2020 11:01:33 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [jhjensen%chem.ku.dk] --0000000000005accc305a1d330de Content-Type: text/plain; charset="UTF-8" Dear Vimal Maybe this site is of interest https://sites.google.com/view/ml-basics/home Best regards, Jan On Fri, Mar 27, 2020 at 11:00 AM Jan Halborg Jensen wrote: > > > Begin forwarded message: > > *From: *"Jeya Vimalan jeyavimalan2k(a)gmail.com" > *Subject: **CCL: Machine Learning in Chemistry* > *Date: *26 March 2020 at 20.03.54 CET > *To: *"Jensen, Jan " > *Reply-To: *CCL Subscribers > > Dear all, > > I am a beginner for machine learning and trying to understand the > applications of machine learning in chemistry, in particular to precursor > design, drug design, surface reactions and mechanism prediction. > > Can anyone help me point out the tutorials that a beginner can follow and > practice for further research. Help is appreciated. > > Thanks. > Vimal. > > > > --0000000000005accc305a1d330de Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Vimal

Maybe this site is of interest=C2=A0https://sites.google.com/view/ml-basi= cs/home

Best rega= rds, Jan

On Fri, Mar 27, 2020 at 11:00 AM Jan Halborg Jensen <jhjensen++chem.ku.dk> wrote:
<= /div>


Begin forwarded message:

From: "Jeya Vimalan jeyavimalan2k(a)gmail.com" <owner-chemistry++ccl.net>
Subject: CCL: Machine Learning in Chemistry
Date: 26 March 2020 at 20.03.54 CET
Reply-To: CCL Subscribers <chemistry++ccl.net>

Dear all,

I am a beginner for machine learning and trying to understand the appl= ications of machine learning in chemistry, in particular to precursor desig= n, drug design, surface reactions and mechanism prediction.=C2=A0

Can anyone help me point out the tutorials that a beginner can follow = and practice for further research. Help is appreciated.=C2=A0

Thanks.
Vimal.



--0000000000005accc305a1d330de-- From owner-chemistry@ccl.net Fri Mar 27 08:02:01 2020 From: "AHMED AMINE ahmedamine01012020++gmail.com" To: CCL Subject: CCL:G: Search did not lower the energy significantly. No lower point Message-Id: <-54015-200327072125-31618-3UK3Sirl1eBExi3r8FIebQ*server.ccl.net> X-Original-From: AHMED AMINE Content-Type: multipart/alternative; boundary="000000000000d1937705a1d44ccb" Date: Fri, 27 Mar 2020 12:21:06 +0100 MIME-Version: 1.0 Sent to CCL by: AHMED AMINE [ahmedamine01012020]*[gmail.com] --000000000000d1937705a1d44ccb Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Thank you . I will try, if it works in the end I would have calculations which converged without additional option just with polar pop =3D full, for others with scf =3D xqc or yqc in addition and the last with Integral=3D(Acc2E=3D12,Grid=3DUltraFine) does it affect the comparison of NLO results from different calculations Rsspect Le jeu. 26 mars 2020 =C3=A0 23:33, Paul Fleurat-Lessard Paul.Fleurat-Lessar= d*_* u-bourgogne.fr a =C3=A9crit : > > Sent to CCL by: "Paul Fleurat-Lessard" [Paul.Fleurat-Lessard _ > u-bourgogne.fr] > > Hi, > > What version of Gaussian are you using ? > > As this has been already suggested, in Gaussian09, the default grid might > be > too small for M062X with your 'large' basis set. > > Try to add Integral=3D(Acc2E=3D12,Grid=3DUltraFine) in your input file. > > These are the default values for Gaussian16 now. So if you are using > Gaussian16, you have to try something else > > Also, you gave us the evolution of the energy: do you enter the QC > procedure > for some cycles? > > Regards > > Paul. > > Le 23/03/2020 15:01, ahmed amine ahmedamine01012020/agmail.com a crit : > > 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> > > > -- > Fleurat-Lessard Paul, Professor Universite Bourgogne Franche Com= te > tel: 03 80 39 37 20 e-mail:Paul.Fleurat-Lessard, > u-bourgogne.fr > ICMUB, 9 avenue Alain Savary - BP 47870 21078 DIJON Cedex - FRAN= CE > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000d1937705a1d44ccb Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Thank you . I will try, if it works in the end I would have calculations which=20 converged without additional option just with polar pop =3D full, for=20 others with scf =3D xqc or yqc=C2=A0 in addition and the last with Integral= =3D(Acc2E=3D12,Grid=3DUltraFine)
does it affect = the comparison of NLO results from different calculations
<= span title=3D"">Rsspect

Le=C2=A0jeu. 26 mars 2020 =C3=A0=C2=A023:33, Paul Fleurat-= Lessard Paul.Fleurat-Lessard*_*u-bourgogn= e.fr <owner-chemistry.:.ccl= .net> a =C3=A9crit=C2=A0:

Sent to CCL by: "Paul=C2=A0 Fleurat-Lessard" [Paul.Fleurat-Lessar= d _ = u-bourgogne.fr]

Hi,

What version of Gaussian are you using ?

As this has been already suggested, in Gaussian09, the default grid might b= e
too small for M062X with your 'large' basis set.

Try to add Integral=3D(Acc2E=3D12,Grid=3DUltraFine) in your input file.

These are the default values for Gaussian16 now. So if you are using
Gaussian16, you have to try something else

Also, you gave us the evolution of the energy: do you enter the QC procedur= e
for some cycles?

Regards

Paul.

Le 23/03/2020=C2=A0 15:01, ahmed amine ahmedamine01012020/agmail.com a crit : > Sent to CCL by: "ahmed=C2=A0 =C2=A0amine" [ahmedamine0101202= 0:_: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:
>=C2=A0 =C2=A0E=3D -1847.42077543512=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.252989203484 Rises=3DF Damp=3DT
>=C2=A0 =C2=A0E=3D -1847.65569388914=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.234918454021 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70195253862=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.046258649472 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70911096231=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.007158423694 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70957963744=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000468675128 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70968741639=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000107778956 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70970978782=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000022371431 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971399648=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000004208660 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971497056=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000974075 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971515617=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000185606 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518140=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000025235 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518482=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000003422 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518576=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000000939 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518624=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000000479 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518664=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000000400 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518695=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000000305 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518533=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0 0.000000001612 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971517951=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0 0.000000005826 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971518071=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000001202 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971524143=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000060718 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971524141=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0 0.000000000021 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971524178=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0-0.000000000368 Rises=3DF Damp=3DF
>=C2=A0 =C2=A0E=3D -1847.70971524122=C2=A0 =C2=A0 =C2=A0Delta-E=3D=C2=A0= =C2=A0 =C2=A0 =C2=A0 0.000000000551 Rises=3DF Damp=3DF
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>
> thank's in advance>
>
--
Fleurat-Lessard Paul,=C2=A0 =C2=A0 =C2=A0 Professor=C2=A0 =C2=A0 =C2=A0Univ= ersite Bourgogne Franche Comte
tel: 03 80 39 37 20=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 e-mail:= Paul.Fleurat-Lessard,u-bourgogne.fr
=C2=A0ICMUB,=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A09 avenue Alain Savary - BP 47= 870 21078 DIJON Cedex - FRANCE



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