From owner-chemistry@ccl.net Wed Aug 31 08:20:01 2011 From: "Horkel, Ernst ehorkel(_)ioc.tuwien.ac.at" To: CCL Subject: CCL:G: AW: G: Dynamic hyperpolarizabilities in G09 Message-Id: <-45359-110831060650-5816-5vS6KWq4jxHSy5grIG7/Bg:-:server.ccl.net> X-Original-From: "Horkel, Ernst" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 31 Aug 2011 12:06:41 +0200 MIME-Version: 1.0 Sent to CCL by: "Horkel, Ernst" [ehorkel^^ioc.tuwien.ac.at] Hello, some ideas/comments: 1.) have a look at http://www.ccl.net/chemistry/resources/messages/2011/07/20.007-dir/index.html 2.) your input is not a frequency job, but I think this is necessary for hyperpolars... 3.) maybe you can give this a try: #P opt freq=raman polar cam-b3lyp/gen pseudo=read SCF=Maxcycle=1000 SCRF=(PCM,Solvent=Chloroform) CPHF=RdFreq 4.) if you solved the problem, please post the solution on CCL :-) Good luck, best regards, Ernst _______________________________________________ Univ.Ass. Dipl.-Ing. Dr.techn. Ernst Horkel Institute of Applied Synthetic Chemistry, Vienna University of Technology          Tel.: +43-1-58801-163609 Getreidemarkt 9/163OC,                         +43-664-60588-7122 A-1060 Vienna, Austria                   Fax:  +43-1-58801-15499 email: ehorkel]=[ioc.tuwien.ac.at -----Ursprüngliche Nachricht----- Von: owner-chemistry+ehorkel==ioc.tuwien.ac.at]=[ccl.net [mailto:owner-chemistry+ehorkel==ioc.tuwien.ac.at]=[ccl.net] Im Auftrag von Tiago Silva tjlsilva%x%gmail.com Gesendet: Montag, 22. August 2011 16:45 An: Horkel, Ernst Betreff: CCL:G: Dynamic hyperpolarizabilities in G09 Sent to CCL by: "Tiago Silva " [tjlsilva : gmail.com] Hi all, I am interested in the calculation of DFT dynamic first hyperpolarizabilities (beta) of organometallic compounds. To the best of my knowledge, G09 is able to calculate static analytical hyperpolarizabilities by dft methods by using the keyword POLAR=EnOnly, that causes the calculation of beta as the second numerical derivative of the dipole moment with respect to the electric field. The result is a nine rank tensor as it should be. The problem is when trying to obtain the dynamic properties, using finite field model with an applied electric field, no results are shown in the output if i use the same keyword. In order to obtain some results I've changed the keyword to Polar and add the SCRF keyword for the desired field. Now the problem is that i get an output file witch is no longer a nine rank tensor, but an higher order one. The root line and output are the following: # polar cam-b3lyp/gen pseudo=read SCF=Maxcycle=1000 SCRF=(PCM,Solvent=Chloroform) CPHF=RdFreq (...) Frequencies= 0.000000 0.030376 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.100029D+04 0.259282D+02 0.203390D+02 2 0.259282D+02 0.597691D+03 0.149814D+02 3 0.203390D+02 0.149814D+02 0.348053D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.030376: 1 2 3 1 0.971558D+03 0.226142D+02 0.188213D+02 2 0.226142D+02 0.532337D+03 0.119275D+02 3 0.188213D+02 0.119275D+02 0.310651D+03 Property number 5 -- Beta(-w,w,0) frequency 1 0.000000: 1 1 -0.127445D+05 2 -0.345797D+04 3 -0.250083D+03 4 -0.647000D+03 5 0.107710D+02 6 -0.408247D+01 7 -0.345797D+04 8 -0.250083D+03 9 0.110879D+03 10 0.107710D+02 11 0.138828D+02 12 0.950144D+02 13 -0.647000D+03 14 0.107710D+02 15 0.138828D+02 16 -0.408247D+01 17 0.950144D+02 18 0.401687D+02 Property number 5 -- Beta(-w,w,0) frequency 2 0.030376: 1 1 -0.124549D+05 2 -0.324227D+04 3 -0.271791D+03 4 -0.606860D+03 5 0.412051D+01 6 0.361738D+01 7 -0.361989D+04 8 -0.288536D+03 9 0.113181D+03 10 0.119902D+02 11 0.991250D+01 12 0.941839D+02 13 -0.636980D+03 14 0.157863D+02 15 0.548135D+01 16 -0.114109D+02 17 0.879670D+02 18 0.417869D+02 IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 1 days 9 hours 56 minutes 11.1 seconds. File lengths (MBytes): RWF= 2183 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 1 23:24:40 2011. Can someone explain me this results please. Also can someone elucide me why does the polar=EnOnly does not work for dynamic hyperpolarizabilities thanks in advance -- Tiago Silvahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Aug 31 10:24:00 2011 From: "John McKelvey jmmckel(a)gmail.com" To: CCL Subject: CCL: Configuration interaction and Feynman diagrams Message-Id: <-45360-110831101757-22663-E89d1liw94YrZPwA/AECLQ]*[server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=bcaec52e5b9bcd7ed904abcdcafd Date: Wed, 31 Aug 2011 10:17:45 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel\a/gmail.com] --bcaec52e5b9bcd7ed904abcdcafd Content-Type: text/plain; charset=ISO-8859-1 CCLers, "Fools rush in where angels fear to tread" but I'm that fool who would like to try understand a bit about Feynman diagrams and CI. Suggestions for references that would help in the most simple understanding for even singles CI would be appreciated. John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel~~gmail.com --bcaec52e5b9bcd7ed904abcdcafd Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable CCLers,

"Fools rush in where angels fear to tread" but I&#= 39;m that fool who would like to try understand a bit about Feynman diagram= s and CI.

Suggestions for references that would help in the most sim= ple understanding for even singles CI would be appreciated.

John

--
John McKelvey
10819 Middleford PlFt Wayne, IN 46818
260-489-2160
jmmckel~~gmail.com
--bcaec52e5b9bcd7ed904abcdcafd-- From owner-chemistry@ccl.net Wed Aug 31 16:44:01 2011 From: "Marcel Swart marcel.swart.:.icrea.cat" To: CCL Subject: CCL: DFT2011: Popularity poll density functionals 2011 Message-Id: <-45361-110831163727-8548-3LXKy+swEPI/4NpqR8+LFQ|,|server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-7--639097895 Date: Wed, 31 Aug 2011 22:37:14 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Marcel Swart [marcel.swart||icrea.cat] --Apple-Mail-7--639097895 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Dear all, similar to last year, we have opened an online popularity poll for = density functionals. This popularity poll is based on an idea by Miquel Duran after a seminar = given by Matthias Bickelhaupt (see = http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 = density functionals are given in the Primera Divisi=F3, 10 in the Segona = Divisi=F3 with 20 reserve places available (in Segona Divisi=F3) for = additional suggestions (mail these to marcel.swart (at) udg.edu). The = functionals are ordered alphabetically (except for the reserve places = that are ordered chronologically).Please indicate for both the Primera = Divisi=F3 and the Segona Divisi=F3 what you think of current density = functionals.=20 The poll will be open until Oct. 1 2011, after which the ranking of = density functionals for the year 2011 will be made. http://bit.ly/qYhAZ5 Marcel Swart Matthias Bickelhaupt Miquel Duran =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart%x%icrea.cat marcel.swart%x%udg.edu web http://www.marcelswart.eu =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail-7--639097895 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Dear = all,

similar to last year, we have opened an online popularity = poll for density functionals.

This popularity poll is based on an = idea by Miquel Duran after a seminar given by Matthias Bickelhaupt = (see http://www.marcel= swart.eu/dft-poll/newsitem.pdf). By choice only 20 density = functionals are given in the Primera Divisi=F3, 10 in the Segona Divisi=F3= with 20 reserve places available (in Segona Divisi=F3) for additional = suggestions (mail these to marcel.swart (at) udg.edu). The functionals are ordered = alphabetically (except for the reserve places that are ordered = chronologically).Please indicate for both the Primera Divisi=F3 and the = Segona Divisi=F3 what you think of current density = functionals. 

The poll will be open until Oct. 1 2011, after = which the ranking of density functionals for the year 2011 will be = made.


Marcel = Swart
Matthias Bickelhaupt
Miquel Duran

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Institut de Qu=EDmica = Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus = Montilivi
17071 Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart%x%udg.edu




= --Apple-Mail-7--639097895-- From owner-chemistry@ccl.net Wed Aug 31 19:10:00 2011 From: "lyzhao lyzhao{:}zjnu.cn" To: CCL Subject: CCL: Configuration interaction and Feynman diagrams Message-Id: <-45362-110831190853-3772-kpuxACbBAwFSloVFhEhSwQ===server.ccl.net> X-Original-From: lyzhao Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Thu, 1 Sep 2011 07:08:58 +0800 Mime-Version: 1.0 Sent to CCL by: lyzhao [lyzhao*zjnu.cn] Dear John, The books titled 1, Many-Body Methods in Chemistry and Physics MBPT and CCT (Cambridge2009) and 2, Modern Quantum Chemistry (Dover,1996) - Szabo, Ostlund are good references for you. Best regards, Lan 2011-09-01 07:05:12 Sender: John McKelvey jmmckel(a)gmail.com Date: 2011å¹´8月31æ—¥(星期三) 下åˆ10:17 To: Lan, Youzhao Subject: CCL: Configuration interaction and Feynman diagrams CCLers, "Fools rush in where angels fear to tread" but I'm that fool who would like to try understand a bit about Feynman diagrams and CI. Suggestions for references that would help in the most simple understanding for even singles CI would be appreciated. John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel-*-gmail.com From owner-chemistry@ccl.net Wed Aug 31 20:18:01 2011 From: "Jun Zhang coolrainbow() yahoo.cn" To: CCL Subject: CCL: Configuration interaction and Feynman diagrams Message-Id: <-45363-110831201623-31895-IHVngzbU4JVZXOCmxO0efg],[server.ccl.net> X-Original-From: Jun Zhang Content-Type: multipart/alternative; boundary="0-1074339510-1314836172=:68603" Date: Thu, 1 Sep 2011 08:16:12 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow,,yahoo.cn] --0-1074339510-1314836172=:68603 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello MeKelvey:=0A=C2=A0=0AActually, Feynman diagram is related to many-bod= y theory, which title 1 metioned by Lan is OK. For CI, the graphic method a= ssociated with it is GUGA (graphic unitary group approach), a good referenc= e is The Symmetric Group in Quantum Chemistry by Pauncz (CRC Press)=0A=0ACh= eers up=0A=0A--------------------------------------------------------------= --=0AJun Zhang (coolrainbow*o*yahoo.cn)=0AComputational Chemistry Group=0ANo.= 94, Weijinlu=0ANankai University =0ATianjin, China=0A=0A=E5=8F=91=E4=BB=B6= =E4=BA=BA=EF=BC=9A lyzhao lyzhao{:}zjnu.cn =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=B49=E6=9C=88= 1=E6=97=A5, =E6=98=9F=E6=9C=9F=E5=9B=9B, =E4=B8=8A=E5=8D=88 7:08=0A=E4=B8= =BB=E9=A2=98: CCL: Configuration interaction and Feynman diagrams=0A=0A=0AS= ent to CCL by: lyzhao [lyzhao*zjnu.cn]=0ADear John,=0A=C2=A0 The books titl= ed 1, Many-Body Methods in Chemistry and Physics MBPT and CCT (Cambridge200= 9) and 2, Modern Quantum Chemistry (Dover,1996) - Szabo, Ostlund are good r= eferences for you.=0A=0ABest regards,=0ALan=0A=0A=0A2011-09-01=C2=A0 07:05:= 12=0A=0ASender: John McKelvey jmmckel(a)gmail.com=0ADate: 2011=E5=B9=B48=E6= =9C=8831=E6=97=A5(=E6=98=9F=E6=9C=9F=E4=B8=89) =E4=B8=8B=E5=8D=8810:17=0ATo= : Lan, Youzhao =0ASubject: CCL: Configuration interaction and Feynman diagr= ams=0ACCLers,=0A=0A"Fools rush in where angels fear to tread" but I'm that = fool who would like to try understand a bit about Feynman diagrams and CI.= =0A=0ASuggestions for references that would help in the most simple underst= anding for even singles CI would be appreciated.=0A=0AJohn=0A=0A-- =0AJohn = McKelvey=0A10819 Middleford Pl=0AFt Wayne, IN 46818=0A260-489-2160=0Ajmmcke= l-*-gmail.com=0A=0A=0A=0A-=3D This is automatically added to each message b= y the mailing script =3D-=0ATo recover the email address of the author of t= he message, please change=0Athe strange characters on the top line to the *o*= sign. You can also=0A= =0A=0A=0A=C2=A0 =C2=A0 =C2= =A0=0A=0AE-mail to administ= rators: CHEMISTRY-REQUEST*o*ccl.net or use=0A=C2=A0 =C2=A0 =C2=A0 http://www.= ccl.net/cgi-bin/ccl/send_ccl_message=0A=0A=0A=C2=A0 = =C2=A0 =C2=A0=0A=0ABefore post= ing, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net/jo= bs =0AConferences: http://server.ccl.net/chemistry/announcements/conference= s/=0A=0A= =0A=0A=0A=C2=A0 =C2= =A0 =C2=A0=0A=0ARTFI: http://www.ccl.net/ch= emistry/aboutccl/instructions/ --0-1074339510-1314836172=:68603 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello MeKe= lvey:
 
Actually, Feynma= n diagram is related to many-body theory, which title 1 metioned by Lan is = OK. For CI, the graphic method associated with it is GUGA (graphic unitary = group approach), a good reference is The Symmetric Group in Quantum Chemist= ry by Pauncz (CRC Press)
 
Cheers up
 
----------------------= ------------------------------------------
Jun Zhang (coolrainbow*o*yahoo.= cn)
Computational Chemistry Group
No.94, Weijinlu
Nankai Universit= y
Tianjin, China
=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A lyzhao= lyzhao{:}zjnu.cn <owner-chemistry*o*ccl.net>
=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun= " <coolrainbow*o*yahoo.cn>
=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9= =B49=E6=9C=881=E6=97=A5, =E6=98=9F=E6=9C=9F=E5=9B=9B, =E4=B8=8A=E5=8D=88 7:= 08
=E4=B8=BB=E9=A2=98: = CCL: Configuration interaction and Feynman diagrams


Sent = to CCL by: lyzhao [lyzhao*zjnu.cn]
Dear John,
  The books titled= 1, Many-Body Methods in Chemistry and Physics MBPT and CCT (Cambridge2009)= and 2, Modern Quantum Chemistry (Dover,1996) - Szabo, Ostlund are good ref= erences for you.

Best regards,
Lan


2011-09-01  07:05:12

Sender: John McKelvey jmmckel(a)gmail.com
Date: 2011=E5= =B9=B48=E6=9C=8831=E6=97=A5(=E6=98=9F=E6=9C=9F=E4=B8=89) =E4=B8=8B=E5=8D=88= 10:17
To: Lan, Youzhao
Subject: CCL: Configuration interaction and F= eynman diagrams
CCLers,

"Fools rush in where angels fear to tread= " but I'm that fool who would like to try understand a bit about Feynman di= agrams and CI.

Suggestions for references that would help in the mos= t simple understanding for even singles CI would be appreciated.

Joh= n

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818<= br>260-489-2160
jmmckel-*-gmail.com



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--0-1074339510-1314836172=:68603--