From owner-chemistry@ccl.net Mon Jul 11 04:30:00 2011 From: "Pierre Archirel pierre.archirel(0)u-psud.fr" To: CCL Subject: CCL:G: PCM with engulfed sphere Message-Id: <-45056-110711041756-28654-AvygpyEkbLoRAB1U+Yr9Vw],[server.ccl.net> X-Original-From: "Pierre Archirel" Date: Mon, 11 Jul 2011 04:17:53 -0400 Sent to CCL by: "Pierre Archirel" [pierre.archirel[]u-psud.fr] Dear David, This is a well known issue with G03, linked to the use of symmetry. It has been fixed in G09. Simply add one keyword: # ... scrf=(...read...) .. nosymmcav Pierre Archirel LCP Universite Paris-Sud France pierre.archirel:u-psud.fr From owner-chemistry@ccl.net Mon Jul 11 10:12:00 2011 From: "Ernst Horkel ehorkel],[ioc.tuwien.ac.at" To: CCL Subject: CCL: Questions how to calculate Hyperpolarizability using G09 Message-Id: <-45057-110711101041-25202-8syLzXEmEItnOLQ5+1b9ug,server.ccl.net> X-Original-From: "Ernst Horkel" Date: Mon, 11 Jul 2011 10:10:39 -0400 Sent to CCL by: "Ernst Horkel" [ehorkel(!)ioc.tuwien.ac.at] Dear list members, I have some questions regarding the calculation of the first hyperpolarizability using G09. I found a similar thread at CCL: http://www.ccl.net/chemistry/resources/messages/2011/01/15.001-dir/index.html and the link to the literature within: http://dx.doi.org/10.1016/S0166-1280(02)00419-0 I tried to reproduce the values for molecule 1 in this paper to get the 10 components of the tensor (B_xxx, B_yyy,...). I performed a geom opt and a freqency analysis and added the keyword "polar". The input ist as follows: %nprocshared=8 %mem=2GB %chk=substance1_HF_6-31G-opt.chk # opt freq hf/6-31g geom=connectivity polar substance 1 mit HF/6-31G 0 1 H -0.59519500 -2.38744400 0.88927400 C 2.32676600 1.40088100 0.00155100 C 2.78915100 0.07866300 0.00090900 C 1.90369700 -1.02517200 0.00039100 C 0.55166600 -0.75991000 -0.00034100 C 0.06402000 0.59260000 -0.00049800 C 0.95034600 1.66415800 0.00077500 H 3.04823800 2.22577200 0.00266300 H 2.30230400 -2.04324500 0.00072400 H 0.58808100 2.69005000 0.00170200 C -0.60771900 -1.72725500 -0.00046900 H -0.59178100 -2.39311600 -0.88528600 C -1.81277500 -0.81323700 -0.00352100 C -3.14886800 -1.15870100 -0.01015900 C -4.10570500 -0.10694900 -0.00528100 C -3.69829300 1.24896000 -0.00890300 C -2.34223400 1.57559300 -0.00290000 C -1.39483400 0.55462000 -0.00263300 H -3.46347700 -2.19649600 -0.00447300 H -4.44224900 2.04029600 -0.00268000 H -2.02966300 2.61984100 -0.00042000 N 4.24012200 -0.17835900 0.00083000 O 4.61443200 -1.34163600 -0.00044800 O 4.99016800 0.78674100 0.00164400 N -5.46869800 -0.42130300 0.06970900 H -6.14209500 0.29189000 -0.15766400 H -5.76224100 -1.35626100 -0.16069600 1 11 1.0 2 3 1.5 7 1.5 8 1.0 3 4 1.5 22 1.0 4 5 2.0 9 1.0 5 6 1.5 11 1.0 6 7 1.5 18 1.0 7 10 1.0 8 9 10 11 12 1.0 13 1.0 12 13 14 2.0 18 1.5 14 15 1.5 19 1.0 15 16 1.5 25 1.0 16 17 1.5 20 1.0 17 18 1.5 21 1.0 18 19 20 21 22 23 2.0 24 2.0 23 24 25 26 1.0 27 1.0 26 27 The job runs fine, and I can locate the needed information for the calculation of the B_tot in the output, which should be (IMHO) the part reading (from my output): ----SNIP---- Dipole moment (field-independent basis, Debye): X= 9.2372 Y= 0.1584 Z= -0.0017 Tot= 9.2385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.1432 YY= -87.4586 ZZ= -103.1672 XY= -5.2910 XZ= -0.0112 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8869 YY= 13.7977 ZZ= -1.9108 XY= -5.2910 XZ= -0.0112 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 365.8359 YYY= 3.1037 ZZZ= -0.0015 XYY= 27.6136 XXY= 5.2017 XXZ= -0.0669 XZZ= -25.5944 YZZ= -5.2116 YYZ= 0.0000 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5930.2648 YYYY= -761.6464 ZZZZ= -110.7226 XXXY= -91.9313 XXXZ= -0.4291 YYYX= -41.0527 YYYZ= -0.0019 ZZZX= -0.0088 ZZZY= -0.0020 XXYY= -1069.3919 XXZZ= -1043.7048 YYZZ= -166.8619 XXYZ= -0.0176 YYXZ= -0.0014 ZZXY= 1.8915 N-N= 1.089967112814D+03 E-N=-3.949049464692D+03 KE= 7.571444146511D+02 Exact polarizability: 254.775 -1.684 151.077 -0.001 -0.001 48.171 Approx polarizability: 198.868 -2.266 163.874 0.000 0.000 50.319 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9451 -1.1890 -0.4224 -0.0007 -0.0007 -0.0005 Low frequencies --- 53.3396 57.5627 126.7804 Diagonal vibrational polarizability: 29.9192469 8.9223553 86.0886598 Diagonal vibrational hyperpolarizability: 1134.2417341 -4.3948712 -0.1717448 ----SNAP--- So, here come the questions: 1) In principle, the octapole moment components is the information I need? 2) Why are the values of the tensor components different to that in the paper? 3) How can I calculate B_tot? in the formula given in the paper e.g. B_yxx is needed, which I can't find in the output. 4) What can I do to get this right, meaning a correct reproduction of the literature's values so that I can be sure to have an error-free procedure when moving on to my molecules? Please guide me through this calculation, any (even when you thiink this might be trivial) hint would be really helpful. BTW, I am an organic chemist, not a physical chemist, so please keep this in mind when writing your explanations :-) .... Thank you very much in advance for your help, Ernst From owner-chemistry@ccl.net Mon Jul 11 10:47:00 2011 From: "Jun Zhang coolrainbow[A]yahoo.cn" To: CCL Subject: CCL: SCF - Algorithm Message-Id: <-45058-110711100640-18857-g8iCIXxTg7Rsgm+9z/6hTg|-|server.ccl.net> X-Original-From: Jun Zhang Content-Type: multipart/alternative; boundary="0-152953189-1310393187=:86422" Date: Mon, 11 Jul 2011 22:06:27 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow]*[yahoo.cn] --0-152953189-1310393187=:86422 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello Mikael:=0A=C2=A0=0AThank you very much for your comments. I have read= that paper and some references therein. It seems that for some large molec= ules (therefore=C2=A0have a=C2=A0large number of degrees of freedom in the = parameter space) and molecules with strange electronic structure tend to be= sensitive to the computation strategies. =0A=C2=A0=0AHowever, it seems tha= t the method (ARH) introduced in the paper still cannot tell apart=C2=A0two= =C2=A0local minuma (instrinct difficulties in local optimization methods)= =0A=0ACheers up!=0A--------------------------------------------------------= --------=0AJun Zhang (coolrainbow[*]yahoo.ch)=0AComputational Chemistry Group= =0ANo.94, Weijinlu=0ANankai University =0ATianjin, China=0A=0A=E5=8F=91=E4= =BB=B6=E4=BA=BA=EF=BC=9A Mikael Johansson mikael.johansson[*]iki.fi =0A=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun -id#3= zy-" =0A=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A= 2011=E5=B9=B47=E6=9C=8811=E6=97=A5, =E6=98=9F=E6=9C=9F=E4=B8=80, =E4=B8=8A= =E5=8D=88 4:13=0A=E4=B8=BB=E9=A2=98: CCL: SCF - Algorithm=0A=0A=0ASent to C= CL by: Mikael Johansson [mikael.johansson(!)iki.fi]=0A=0AHello Jun and All,= =0A=0AOn Fri, 8 Jul 2011, Jun Zhang coolrainbow]-[yahoo.cn wrote:=0A=0A> Di= fferent algorithms (DIIS or not, Fermi or not) should converge to the same = result as long as your system is near the equillibrium geometry and the con= vergency threshold is the same.=0A=0AHmm, yes, it would be nice if they wou= ld. But with complex electronic structures, different SCF implementations c= an end up at different "converged" solutions. Like a potential energy surfa= ce of a geometrical arrangement of atoms, the electron density (the SCF sol= ution) also contains local minima and saddle points, a problem often ignore= d.=0A=0AThe following papers by Jansik et al. give some illustrative exampl= es:=0A=C2=A0 http://dx.doi.org/10.1021/ct800562h=0A=C2=A0 http://dx.doi.org= /10.1039/B901987A=0A=0AHave a nice day,=0A=C2=A0 =C2=A0 Mikael J.=0A=C2=A0 = =C2=A0 http://www.iki.fi/~mpjohans/=0A=0A=0A=0A-=3D This is automatically a= dded to each message by the mailing script =3D-=0ATo recover the email addr= ess of the author of the message, please change=0Athe strange characters on= the top line to the [*] sign. You can also=0Alook up the X-Original-From: li= ne in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY[*]ccl.net or use= :=0A=C2=A0 =C2=A0=0A=0AE-ma= il to administrators: CHEMISTRY-REQUEST[*]ccl.net or use=0A=C2=A0 =C2=A0 http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0ASubscribe/Unsubscribe:=C2= =A0 =C2=A0 =C2=A0=0A=0ABefore = posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.ne= t/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferenc= es/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index.shtm= l=0A=0A=0A=C2=A0 =C2= =A0=0A=0ARTFI: http://www.ccl.net/chemistry= /aboutccl/instructions/ --0-152953189-1310393187=:86422 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello Mika= el:
 
Thank you very muc= h for your comments. I have read that paper and some references therein. It= seems that for some large molecules (therefore have a large numb= er of degrees of freedom in the parameter space) and molecules with strange= electronic structure tend to be sensitive to the computation strategies. <= /span>
 
However, it seems that= the method (ARH) introduced in the paper still cannot tell apart two&= nbsp;local minuma (instrinct difficulties in local optimization methods)
 
Cheers up!
-----------= -----------------------------------------------------
Jun Zhang (coolrai= nbow[*]yahoo.ch)
Computational Chemistry Group
No.94, Weijinlu
Nankai University
Tianjin, China
<= /div>=E5=8F=91=E4=BB=B6=E4=BA=BA=EF= =BC=9A Mikael Johansson mikael.johansson[*]iki.fi <owner-chem= istry[*]ccl.net>
=E6=94=B6=E4=BB= =B6=E4=BA=BA=EF=BC=9A "Zhang, Jun " <coolrainbow[*]yaho= o.cn>
=E5=8F=91=E9=80=81=E6=97= =A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B47=E6=9C=8811=E6=97=A5, =E6=98= =9F=E6=9C=9F=E4=B8=80, =E4=B8=8A=E5=8D=88 4:13
=E4=B8=BB=E9=A2=98: CCL: SCF - Algorithm
=

Sent to CCL by: Mikael Johansson [mikael.johansson(!)iki.fi]
Hello Jun and All,

On Fri, 8 Jul 2011, Jun Zhang coolrainbow]-[yahoo.cn w= rote:

> Different algorithms (DIIS or not, Fermi or not) should c= onverge to the same result as long as your system is near the equillibrium = geometry and the convergency threshold is the same.

Hmm, yes, it wou= ld be nice if they would. But with complex electronic structures, different= SCF implementations can end up at different "converged" solutions. Like a = potential energy surface of a geometrical arrangement of atoms, the electro= n density (the SCF solution) also contains local minima and saddle points, = a problem often ignored.

The following papers by Jansik et al. give = some illustrative examples:
  http://dx.doi.org/10.1021/ct800562h
&nb= sp; http:/= /dx.doi.org/10.1039/B901987A

Have a nice day,
    Mikael J.
    http://www.iki.fi/~mpjohans/



-=3D This is au= tomatically added to each message by the mailing script =3D-
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--0-152953189-1310393187=:86422-- From owner-chemistry@ccl.net Mon Jul 11 11:26:00 2011 From: "Bennion, Brian Bennion1^^^llnl.gov" To: CCL Subject: CCL:G: PCM problem Message-Id: <-45059-110711112432-27882-f1CmKyi9sMEhLwPQ1tCQ+g%x%server.ccl.net> X-Original-From: "Bennion, Brian" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Mon, 11 Jul 2011 08:19:38 -0700 MIME-Version: 1.0 Sent to CCL by: "Bennion, Brian" [Bennion1!=!llnl.gov] This error has caused an early hair loss for me. I have found that changing the granularity of the points defining the grid on the spheres can help, but not always. If it converges after that, then I would run an additional job with the original granularity and check for convergence again. Brian ________________________________________ > From: owner-chemistry+bennion1==llnl.gov(!)ccl.net [owner-chemistry+bennion1==llnl.gov(!)ccl.net] On Behalf Of Close, David M. CLOSED+*+mail.etsu.edu [owner-chemistry(!)ccl.net] Sent: Saturday, July 09, 2011 12:42 PM To: Bennion, Brian Subject: CCL:G: PCM problem I have a problem with a PCM calculation in G03. I am trying to optimized a molecule in solution. The optimization was near to convergence and then failed with the cryptic error message “Isph = 697 is engulfed by Jsph = 702 but Ae (697) is not yet zero” What does this mean? And what keyword can be changed to overcome this problem. Thanks, Dave Close. From owner-chemistry@ccl.net Mon Jul 11 12:00:01 2011 From: "Sergio Manzetti sergio.manzetti]|[gmail.com" To: CCL Subject: CCL: Questions how to calculate Hyperpolarizability using G09 Message-Id: <-45060-110711115059-19718-M95F/OB8WrmoBhIMhf+GmA#,#server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=bcaec51b99ff6f39d204a7cd256d Date: Mon, 11 Jul 2011 17:50:45 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti%a%gmail.com] --bcaec51b99ff6f39d204a7cd256d Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ernst, can you send me the citation of the paper you are mentioning here? Best Sergio On Mon, Jul 11, 2011 at 4:10 PM, Ernst Horkel ehorkel],[ioc.tuwien.ac.at < owner-chemistry#%#ccl.net> wrote: > > Sent to CCL by: "Ernst Horkel" [ehorkel(!)ioc.tuwien.ac.at] > Dear list members, > > I have some questions regarding the calculation of the first > hyperpolarizability using G09. I found a similar thread at CCL: > > > http://www.ccl.net/chemistry/resources/messages/2011/01/15.001-dir/index.= html > > and the link to the literature within: > > http://dx.doi.org/10.1016/S0166-1280(02)00419-0 > > I tried to reproduce the values for molecule 1 in this paper to get the 1= 0 > components of the tensor (B_xxx, B_yyy,...). I performed a geom opt and a > freqency analysis and added the keyword "polar". The input ist as follows= : > > > > %nprocshared=3D8 > %mem=3D2GB > %chk=3Dsubstance1_HF_6-31G-opt.chk > # opt freq hf/6-31g geom=3Dconnectivity polar > > substance 1 mit HF/6-31G > > 0 1 > H -0.59519500 -2.38744400 0.88927400 > C 2.32676600 1.40088100 0.00155100 > C 2.78915100 0.07866300 0.00090900 > C 1.90369700 -1.02517200 0.00039100 > C 0.55166600 -0.75991000 -0.00034100 > C 0.06402000 0.59260000 -0.00049800 > C 0.95034600 1.66415800 0.00077500 > H 3.04823800 2.22577200 0.00266300 > H 2.30230400 -2.04324500 0.00072400 > H 0.58808100 2.69005000 0.00170200 > C -0.60771900 -1.72725500 -0.00046900 > H -0.59178100 -2.39311600 -0.88528600 > C -1.81277500 -0.81323700 -0.00352100 > C -3.14886800 -1.15870100 -0.01015900 > C -4.10570500 -0.10694900 -0.00528100 > C -3.69829300 1.24896000 -0.00890300 > C -2.34223400 1.57559300 -0.00290000 > C -1.39483400 0.55462000 -0.00263300 > H -3.46347700 -2.19649600 -0.00447300 > H -4.44224900 2.04029600 -0.00268000 > H -2.02966300 2.61984100 -0.00042000 > N 4.24012200 -0.17835900 0.00083000 > O 4.61443200 -1.34163600 -0.00044800 > O 4.99016800 0.78674100 0.00164400 > N -5.46869800 -0.42130300 0.06970900 > H -6.14209500 0.29189000 -0.15766400 > H -5.76224100 -1.35626100 -0.16069600 > > 1 11 1.0 > 2 3 1.5 7 1.5 8 1.0 > 3 4 1.5 22 1.0 > 4 5 2.0 9 1.0 > 5 6 1.5 11 1.0 > 6 7 1.5 18 1.0 > 7 10 1.0 > 8 > 9 > 10 > 11 12 1.0 13 1.0 > 12 > 13 14 2.0 18 1.5 > 14 15 1.5 19 1.0 > 15 16 1.5 25 1.0 > 16 17 1.5 20 1.0 > 17 18 1.5 21 1.0 > 18 > 19 > 20 > 21 > 22 23 2.0 24 2.0 > 23 > 24 > 25 26 1.0 27 1.0 > 26 > 27 > > The job runs fine, and I can locate the needed information for the > calculation of the B_tot in the output, which should be (IMHO) the part > reading (from my output): > > ----SNIP---- > Dipole moment (field-independent basis, Debye): > X=3D 9.2372 Y=3D 0.1584 Z=3D > -0.0017 Tot=3D 9.2385 > Quadrupole moment (field-independent basis, Debye-Ang): > XX=3D -113.1432 YY=3D -87.4586 ZZ=3D > -103.1672 > XY=3D -5.2910 XZ=3D -0.0112 YZ=3D > -0.0007 > Traceless Quadrupole moment (field-independent basis, Debye-Ang): > XX=3D -11.8869 YY=3D 13.7977 ZZ=3D > -1.9108 > XY=3D -5.2910 XZ=3D -0.0112 YZ=3D > -0.0007 > Octapole moment (field-independent basis, Debye-Ang**2): > XXX=3D 365.8359 YYY=3D 3.1037 ZZZ=3D > -0.0015 XYY=3D 27.6136 > XXY=3D 5.2017 XXZ=3D -0.0669 XZZ=3D > -25.5944 YZZ=3D -5.2116 > YYZ=3D 0.0000 XYZ=3D -0.0038 > Hexadecapole moment (field-independent basis, Debye-Ang**3): > XXXX=3D -5930.2648 YYYY=3D -761.6464 ZZZZ=3D > -110.7226 XXXY=3D -91.9313 > XXXZ=3D -0.4291 YYYX=3D -41.0527 YYYZ=3D > -0.0019 ZZZX=3D -0.0088 > ZZZY=3D -0.0020 XXYY=3D -1069.3919 XXZZ=3D > -1043.7048 YYZZ=3D -166.8619 > XXYZ=3D -0.0176 YYXZ=3D -0.0014 ZZXY=3D > 1.8915 > N-N=3D 1.089967112814D+03 E-N=3D-3.949049464692D+03 KE=3D 7.57144414651= 1D+02 > Exact polarizability: 254.775 -1.684 151.077 -0.001 -0.001 48.171 > Approx polarizability: 198.868 -2.266 163.874 0.000 0.000 50.319 > Calling FoFJK, ICntrl=3D 100127 FMM=3DF ISym2X=3D0 I1Cent=3D 0 IOpClX= =3D 0 NMat=3D1 > NMatS=3D1 NMatT=3D0. > Full mass-weighted force constant matrix: > Low frequencies --- -3.9451 -1.1890 -0.4224 -0.0007 -0.0007 > -0.0005 > Low frequencies --- 53.3396 57.5627 126.7804 > Diagonal vibrational polarizability: > 29.9192469 8.9223553 86.0886598 > Diagonal vibrational hyperpolarizability: > 1134.2417341 -4.3948712 -0.1717448 > > ----SNAP--- > > So, here come the questions: > > 1) In principle, the octapole moment components is the information I need= ? > > 2) Why are the values of the tensor components different to that in the > paper? > > 3) How can I calculate B_tot? in the formula given in the paper e.g. B_yx= x > is needed, which I can't find in the output. > > 4) What can I do to get this right, meaning a correct reproduction of the > literature's values so that I can be sure to have an error-free procedure > when moving on to my molecules? > > Please guide me through this calculation, any (even when you thiink this > might be trivial) hint would be really helpful. BTW, I am an organic > chemist, not a physical chemist, so please keep this in mind when writing > your explanations :-) .... > > Thank you very much in advance for your help, > > Ernst > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Sergio Manzetti (M.Sc. Eng.) Research Scientist FJORDFORSK Environmental Sciences Nedre Brekke Vei 48 5743 Fl=E5m Norway Tel: +47 484 20 096 www.fjordforsk.no --bcaec51b99ff6f39d204a7cd256d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ernst, can you send me the citation of the paper you are mentioning he= re?

Best

Sergio

On Mon, Ju= l 11, 2011 at 4:10 PM, Ernst Horkel ehorkel],[ioc.tuwien.ac.at <owner-chemistry#%#ccl.net> wrote:

Sent to CCL by: "Ernst =A0Horkel" [ehorkel(!)ioc.tuwien.ac.at]
Dear list members,

I have some questions regarding the calculation of the first hyperpolarizab= ility using G09. I found a similar thread at CCL:

http://www.ccl.net/chemistry/resources/mes= sages/2011/01/15.001-dir/index.html

and the link to the literature within:

http://dx.doi.org/10.1016/S0166-1280(02)00419-0

I tried to reproduce the values for molecule 1 in this paper to get the 10 = components of the tensor (B_xxx, B_yyy,...). I performed a geom opt and a f= reqency analysis and added the keyword "polar". The input ist as = follows:



%nprocshared=3D8
%mem=3D2GB
%chk=3Dsubstance1_HF_6-31G-opt.chk
# opt freq hf/6-31g geom=3Dconnectivity polar

substance 1 mit HF/6-31G

0 1
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.59519500 =A0 -2.38744400 =A0 =A00.8= 8927400
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.32676600 =A0 =A01.40088100 =A0 = =A00.00155100
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.78915100 =A0 =A00.07866300 =A0 = =A00.00090900
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.90369700 =A0 -1.02517200 =A0 =A00= .00039100
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.55166600 =A0 -0.75991000 =A0 -0.0= 0034100
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.06402000 =A0 =A00.59260000 =A0 -0= .00049800
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.95034600 =A0 =A01.66415800 =A0 = =A00.00077500
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.04823800 =A0 =A02.22577200 =A0 = =A00.00266300
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.30230400 =A0 -2.04324500 =A0 =A00= .00072400
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.58808100 =A0 =A02.69005000 =A0 = =A00.00170200
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.60771900 =A0 -1.72725500 =A0 -0.000= 46900
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.59178100 =A0 -2.39311600 =A0 -0.885= 28600
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.81277500 =A0 -0.81323700 =A0 -0.003= 52100
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.14886800 =A0 -1.15870100 =A0 -0.010= 15900
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.10570500 =A0 -0.10694900 =A0 -0.005= 28100
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.69829300 =A0 =A01.24896000 =A0 -0.0= 0890300
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.34223400 =A0 =A01.57559300 =A0 -0.0= 0290000
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.39483400 =A0 =A00.55462000 =A0 -0.0= 0263300
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.46347700 =A0 -2.19649600 =A0 -0.004= 47300
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.44224900 =A0 =A02.04029600 =A0 -0.0= 0268000
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.02966300 =A0 =A02.61984100 =A0 -0.0= 0042000
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.24012200 =A0 -0.17835900 =A0 =A00= .00083000
=A0O =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.61443200 =A0 -1.34163600 =A0 -0.0= 0044800
=A0O =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.99016800 =A0 =A00.78674100 =A0 = =A00.00164400
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -5.46869800 =A0 -0.42130300 =A0 =A00.0= 6970900
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.14209500 =A0 =A00.29189000 =A0 -0.1= 5766400
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -5.76224100 =A0 -1.35626100 =A0 -0.160= 69600

=A01 11 1.0
=A02= 3 1.5 7 1.5 8 1.0
=A03 4 1.5 22 1.0
=A04 5 2.0 9 1.0
=A05 6 1.5 11 1.0
=A06 7 1.5 18 1.0
=A07 10 1.0
=A08
=A09
=A010
=A011 12 1.0 13 1.0
=A012
=A013 14 2.0 18 1.5
=A014 15 1.5 19 1.0
=A015 16 1.5 25 1.0
=A016 17 1.5 20 1.0
=A017 18 1.5 21 1.0
=A018
=A019
=A020
=A021
=A022 23 2.0 24 2.0
=A023
=A024
=A025 26 1.0 27 1.0
=A026
=A027

The job runs fine, and I can locate the needed information for the calculat= ion of the B_tot in the output, which should be (IMHO) the part reading (fr= om my output):

----SNIP----
Dipole moment (field-independent basis, Debye):
=A0 =A0X=3D =A0 =A0 =A0 =A0 =A0 =A0 =A09.2372 =A0 =A0Y=3D =A0 =A0 =A0 =A0 = =A0 =A0 =A00.1584 =A0 =A0Z=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0017 =A0Tot=3D =A0= =A0 =A0 =A0 =A0 =A0 =A09.2385
=A0Quadrupole moment (field-independent basis, Debye-Ang):
=A0 XX=3D =A0 =A0 =A0 =A0 =A0 -113.1432 =A0 YY=3D =A0 =A0 =A0 =A0 =A0 =A0-= 87.4586 =A0 ZZ=3D =A0 =A0 =A0 =A0 =A0 -103.1672
=A0 XY=3D =A0 =A0 =A0 =A0 =A0 =A0 -5.2910 =A0 XZ=3D =A0 =A0 =A0 =A0 =A0 = =A0 -0.0112 =A0 YZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0007
=A0Traceless Quadrupole moment (field-independent basis, Debye-Ang):
=A0 XX=3D =A0 =A0 =A0 =A0 =A0 =A0-11.8869 =A0 YY=3D =A0 =A0 =A0 =A0 =A0 = =A0 13.7977 =A0 ZZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -1.9108
=A0 XY=3D =A0 =A0 =A0 =A0 =A0 =A0 -5.2910 =A0 XZ=3D =A0 =A0 =A0 =A0 =A0 = =A0 -0.0112 =A0 YZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0007
=A0Octapole moment (field-independent basis, Debye-Ang**2):
=A0XXX=3D =A0 =A0 =A0 =A0 =A0 =A0365.8359 =A0YYY=3D =A0 =A0 =A0 =A0 =A0 = =A0 =A03.1037 =A0ZZZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0015 =A0XYY=3D =A0 =A0 = =A0 =A0 =A0 =A0 27.6136
=A0XXY=3D =A0 =A0 =A0 =A0 =A0 =A0 =A05.2017 =A0XXZ=3D =A0 =A0 =A0 =A0 =A0 = =A0 -0.0669 =A0XZZ=3D =A0 =A0 =A0 =A0 =A0 =A0-25.5944 =A0YZZ=3D =A0 =A0 =A0= =A0 =A0 =A0 -5.2116
=A0YYZ=3D =A0 =A0 =A0 =A0 =A0 =A0 =A00.0000 =A0XYZ=3D =A0 =A0 =A0 =A0 =A0 = =A0 -0.0038
=A0Hexadecapole moment (field-independent basis, Debye-Ang**3):
=A0XXXX=3D =A0 =A0 =A0 =A0 =A0-5930.2648 YYYY=3D =A0 =A0 =A0 =A0 =A0 -761.6= 464 ZZZZ=3D =A0 =A0 =A0 =A0 =A0 -110.7226 XXXY=3D =A0 =A0 =A0 =A0 =A0 =A0-9= 1.9313
=A0XXXZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.4291 YYYX=3D =A0 =A0 =A0 =A0 =A0 =A0-= 41.0527 YYYZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0019 ZZZX=3D =A0 =A0 =A0 =A0 =A0= =A0 -0.0088
=A0ZZZY=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0020 XXYY=3D =A0 =A0 =A0 =A0 =A0-1069= .3919 XXZZ=3D =A0 =A0 =A0 =A0 =A0-1043.7048 YYZZ=3D =A0 =A0 =A0 =A0 =A0 -16= 6.8619
=A0XXYZ=3D =A0 =A0 =A0 =A0 =A0 =A0 -0.0176 YYXZ=3D =A0 =A0 =A0 =A0 =A0 =A0 = -0.0014 ZZXY=3D =A0 =A0 =A0 =A0 =A0 =A0 =A01.8915
=A0N-N=3D 1.089967112814D+03 E-N=3D-3.949049464692D+03 =A0KE=3D 7.571444146= 511D+02
=A0Exact polarizability: 254.775 =A0-1.684 151.077 =A0-0.001 =A0-0.001 =A0= 48.171
=A0Approx polarizability: 198.868 =A0-2.266 163.874 =A0 0.000 =A0 0.000 =A0= 50.319
=A0Calling FoFJK, ICntrl=3D =A0 =A0100127 FMM=3DF ISym2X=3D0 I1Cent=3D 0 IO= pClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
=A0Full mass-weighted force constant matrix:
=A0Low frequencies --- =A0 -3.9451 =A0 -1.1890 =A0 -0.4224 =A0 -0.0007 =A0 = -0.0007 =A0 -0.0005
=A0Low frequencies --- =A0 53.3396 =A0 57.5627 =A0126.7804
=A0Diagonal vibrational polarizability:
=A0 =A0 =A0 29.9192469 =A0 =A0 =A0 8.9223553 =A0 =A0 =A086.0886598
=A0Diagonal vibrational hyperpolarizability:
=A0 =A0 1134.2417341 =A0 =A0 =A0-4.3948712 =A0 =A0 =A0-0.1717448

----SNAP---

So, here come the questions:

1) In principle, the octapole moment components is the information I need?<= br>
2) Why are the values of the tensor components different to that in the pap= er?

3) How can I calculate B_tot? in the formula given in the paper e.g. B_yxx = is needed, which I can't find in the output.

4) What can I do to get this right, meaning a correct reproduction of the l= iterature's values so that I can be sure to have an error-free procedur= e when moving on to my molecules?

Please guide me through this calculation, any (even when you thiink this mi= ght be trivial) hint would be really helpful. BTW, I am an organic chemist,= not a physical chemist, so please keep this in mind when writing your expl= anations :-) ....

Thank you very much in advance for your help,

Ernst



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--bcaec51b99ff6f39d204a7cd256d-- From owner-chemistry@ccl.net Mon Jul 11 14:15:00 2011 From: "vijay solomon vijaysolomon_2005[a]yahoo.co.in" To: CCL Subject: CCL: How to identify ICT in TDDFT calculations Message-Id: <-45061-110711125606-18768-7sPiFVvmRd63Dc49rb2IFw**server.ccl.net> X-Original-From: "vijay solomon" Date: Mon, 11 Jul 2011 12:56:03 -0400 Sent to CCL by: "vijay solomon" [vijaysolomon_2005[a]yahoo.co.in] Dear cclrs, In many papers, people used to report the intramolecular charge transfer (ICT)for the organic molecules from TDDFT calculations or just look into the HOMO/LUMO pictures of DFT outputs. what is the correct way of assigning the ICT from DFT/TDDFT output. Is there any rule of thumb available? or any tutorial or any important papers? thanks in advance. yours vijay From owner-chemistry@ccl.net Mon Jul 11 20:40:00 2011 From: "=?UTF-8?B?IllvdXpoYW8gTGFuICjok53lsKTpkoopIg==?= lyzhao]_[zjnu.cn" To: CCL Subject: CCL:G: Questions how to calculate Hyperpolarizability using G09 Message-Id: <-45062-110711203647-24810-AzzM+j0WdOtVSz9uJSbsuQ.:.server.ccl.net> X-Original-From: =?UTF-8?B?IllvdXpoYW8gTGFuICjok53lsKTpkoopIg==?= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 12 Jul 2011 08:36:39 +0800 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?IllvdXpoYW8gTGFuICjok53lsKTpkoopIg==?= [lyzhao|-|zjnu.cn] Hi Ernst, The information you just located are not what you want. They would look like the following: " Dipole = 2.37312183D-16 -6.66133815D-16 -9.39281319D-01 Polarizability= 7.83427191D-01 1.60008472D-15 6.80285860D+00 -3.11369582D-17 2.72397709D-16 3.62729494D+00 HyperPolar = 3.08796953D-16 -6.27350412D-14 4.17080415D-16 5.55019858D-14 -7.26773439D-01 -1.09052038D-14 -2.07727337D+01 4.49920497D-16 -1.40402516D-13 -1.10991697D+01 "here 10 B_components" " more detail, please refer to "frequency" keyword in Gaussian help. Best regards. ======================================================== -------------------------------------------------------- Youzhao Lan Institute of Physical Chemistry, Department of Chemistry,College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua, Zhejiang, 321004, China. -------------------------------------------------------- 2011-07-09 ======================================================== From owner-chemistry@ccl.net Mon Jul 11 21:14:00 2011 From: "Jun Zhang coolrainbow=-=yahoo.cn" To: CCL Subject: CCL: How to identify ICT in TDDFT calculations Message-Id: <-45063-110711194652-2390-oV/HMGKZ5WJ4WuqSfBbeFw++server.ccl.net> X-Original-From: Jun Zhang Content-Type: multipart/alternative; boundary="0-130204353-1310427995=:15862" Date: Tue, 12 Jul 2011 07:46:35 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow(!)yahoo.cn] --0-130204353-1310427995=:15862 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello vijay:=0A=C2=A0=0AA simple way is to draw the molecular orbitals and = see if the orbitals involved in the excitation is spatially separated withi= n the molecule.=0A=C2=A0=0A=0ACheers up!=0A=C2=A0=0A-----------------------= -----------------------------------------=0AJun Zhang (coolrainbow!^!yahoo.ch= )=0AComputational Chemistry Group=0ANo.94, Weijinlu=0ANankai University =0A= Tianjin, China=0A=0A=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A vijay solomon vija= ysolomon_2005[a]yahoo.co.in =0A=E6=94=B6=E4=BB=B6= =E4=BA=BA=EF=BC=9A "Zhang, Jun " =0A=E5=8F=91= =E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B47=E6=9C=8812=E6=97=A5, = =E6=98=9F=E6=9C=9F=E4=BA=8C, =E4=B8=8A=E5=8D=88 12:56=0A=E4=B8=BB=E9=A2=98:= CCL: How to identify ICT in TDDFT calculations=0A=0A=0ASent to CCL by: "vi= jay=C2=A0 solomon" [vijaysolomon_2005[a]yahoo.co.in]=0ADear cclrs,=0A=0A=C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 In many papers, people used to report the i= ntramolecular charge transfer (ICT)for the organic molecules from TDDFT cal= culations or just look into the HOMO/LUMO pictures of DFT outputs. what is = the correct way of assigning the ICT from DFT/TDDFT output. Is there any ru= le of thumb available? or any tutorial or any important papers?=0A=0Athanks= in advance.=0A=0Ayours =0A=0Avijay=0A=0A=0A=0A-=3D This is automatically a= dded to each message by the mailing script =3D-=0ATo recover the email addr= ess of the author of the message, please change=0Athe strange characters on= the top line to the !^! sign. You can also=0Alook up the X-Original-From: li= ne in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY!^!ccl.net or use= :=0A=C2=A0 =C2=A0 =C2=A0=0A= =0A=0A=C2=A0 =C2= =A0 =C2=A0=0A=0ASubscribe/U= nsubscribe: =0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=C2=A0 =C2=A0 =C2=A0=0A=0ARTFI: h= ttp://www.ccl.net/chemistry/aboutccl/instructions/ --0-130204353-1310427995=:15862 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello vijay:
 
A simple way is to draw the molecular orbitals and = see if the orbitals involved in the excitation is spatially separated withi= n the molecule.
 

Cheers up!
 <= /div>
----------------------------------------------------------------<= br>Jun Zhang (coolrainbow!^!yahoo.ch)
Computational Chemistry Group
No.= 94, Weijinlu
Nankai University
Tianjin, China
=E5=8F=91=E4= =BB=B6=E4=BA=BA=EF=BC=9A vijay solomon vijaysolomon_2005[a]yahoo= .co.in <owner-chemistry!^!ccl.net>
=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun " = <coolrainbow!^!yahoo.cn>
=E5= =8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B47=E6=9C= =8812=E6=97=A5, =E6=98=9F=E6=9C=9F=E4=BA=8C, =E4=B8=8A=E5=8D=88 12:56
=E4=B8=BB=E9=A2=98: CCL: How= to identify ICT in TDDFT calculations


Sent to CCL by: "v= ijay  solomon" [vijaysolomon_2005[a]yahoo.co.in]
Dear cclrs,
          In many papers, people used to report t= he intramolecular charge transfer (ICT)for the organic molecules from TDDFT= calculations or just look into the HOMO/LUMO pictures of DFT outputs. what= is the correct way of assigning the ICT from DFT/TDDFT output. Is there an= y rule of thumb available? or any tutorial or any important papers?

thanks in advance.

yours

vijay


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