From owner-chemistry@ccl.net Wed Jul 1 02:28:00 2015 From: "Hui Yang huy21^psu.edu" To: CCL Subject: CCL:G: Issue with running an IRC gaussian job Message-Id: <-51490-150630150637-15546-qYPvde3Cql8hH/nWrZi9Rg---server.ccl.net> X-Original-From: Hui Yang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 30 Jun 2015 15:06:34 -0400 MIME-Version: 1.0 Sent to CCL by: Hui Yang [huy21|*|psu.edu] Chris, Removing "Report=Read" from your command line will solve your problem. Best, Hui Yang On 6/30/2015 12:10 PM, Chris Shepard chris.shepard(a)richmond.edu wrote: > Sent to CCL by: "Chris Shepard " [chris.shepard**richmond.edu] > I am working to find transition states for tungsten complexes using > gaussian, and have been able to find a few using the TS route. However, > when attempting to verify these transition states using an IRC job i > continue to encounter the same error seen below: > > IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC > Reading IRC summary table definitions from the input file. > DfStat: QParse returned with an error. IStat= -1 > QPErr --- A syntax error was detected in the input line. > > > I am not sure what is wrong with my input file which I will also post > here: > > %chk=reaction7IRC.chk > %mem=8gb > %nproc=12 > # PBEPBE/Gen pseudo=read IRC=(maxpoints=100, calcfc, Report=Read) nosymm > > reaction 7 TS IRC calculation > > 0 1 > W -0.1500214488 0.2113532958 -0.57245302 > N 1.7655775925 1.3134130302 -0.8523547412 > N 1.4828247274 -1.3029182597 -0.3257014832 > N 0.2579076123 0.6422653676 1.6131588586 > N 2.7889267968 1.2292386665 0.0491634457 > N 1.5238218697 0.5465232504 2.1230285446 > N 2.5148531312 -1.1716602106 0.5560287443 > B 2.7280832284 0.217991696 1.2145373422 > C 2.1424434377 2.202055591 -1.7948791041 > C 3.4264689868 2.6965017792 -1.5095903023 > C 3.7996862323 2.0549231271 -0.3299701513 > C 3.3652452323 -2.2213800984 0.4229320413 > C 2.8675621155 -3.0718001307 -0.5661630233 > C 1.6930258357 -2.4437258533 -1.0178831462 > C -0.5628286262 0.8680518583 2.6637541766 > C 0.1720260964 0.9239876868 3.8607345678 > C 1.4944931533 0.7155470447 3.4702143157 > P -1.4315901127 -1.8567960808 0.538772408 > C -0.4041423214 -2.8222652892 1.7496402845 > C -2.9358294868 -1.5295941443 1.5649123296 > C -2.0129205832 -3.1890752268 -0.6116284905 > N -0.2882853677 -0.3560537423 -2.2692499282 > O -0.2908853993 -0.8418165017 -3.3791523299 > C -2.1226026967 3.0861084767 0.7708380487 > H 3.7535151444 0.2334576233 1.8560650945 > H 1.4578462208 2.438803717 -2.6067819839 > H 4.0003586504 3.4230341445 -2.0801170958 > H 4.7051560782 2.1181633464 0.2706441262 > H 4.2678396518 -2.2753061242 1.0292590274 > H 3.3042849463 -4.0027985965 -0.9206095942 > H 1.0079993904 -2.7206521446 -1.8183220884 > H -1.6302013534 0.9822366386 2.4866770801 > H -0.2027196982 1.1045176365 4.8657004738 > H 2.417726142 0.6787684047 4.0456357921 > H -0.0388450244 -2.141000775 2.5353462506 > H 0.4629165379 -3.2805289377 1.2493569733 > H -1.0133053276 -3.615079303 2.2169781726 > H -2.6396686101 -1.0390928574 2.5049700011 > H -3.425056243 -2.4883828532 1.808926303 > H -3.6339771648 -0.8821453727 1.0108542216 > H -2.430544886 -4.0397408614 -0.0457694247 > H -1.1736527538 -3.5437310327 -1.2301240795 > H -2.7892828773 -2.781055912 -1.2763010187 > H -1.8931200934 2.9657607423 1.8465277314 > H -2.7416901129 3.9950457763 0.6810429235 > H -1.1603420507 3.2814524676 0.2642069632 > C -4.447956579 0.7404760963 -0.9663507054 > C -3.1998427133 0.1650715609 -1.1923268568 > N -2.2163104135 0.8625306729 -0.5075349778 > C -2.8433632713 1.9351305307 0.1266094783 > C -4.2186618632 1.8625647542 -0.1263685133 > H -5.3977706881 0.4116877813 -1.3908247703 > H -2.9267335217 -0.6612400407 -1.8475424994 > H -4.9574861922 2.5881093549 0.219513732 > H -0.3470973299 1.8475372303 -0.9997541241 > > W 0 > S 3 1.00 0.000000000000 > 3.2400000000D+00 -0.5D+00 > 1.0800000000D+00 +0.9D+00 > 0.3600000000D+00 +0.5D+00 > S 4 1.00 0.000000000000 > 3.2400000000D+00 +0.2D+00 > 1.0800000000D+00 -0.5D+00 > 0.3600000000D+00 -0.4D+00 > 0.1200000000D+00 +0.9D+00 > S 1 1.00 0.000000000000 > 0.0400000000D+00 +1.0D+00 > P 3 1.00 0.000000000000 > 3.2400000000D+00 -0.2D+00 > 1.0800000000D+00 +0.8D+00 > 0.3600000000D+00 +0.4D+00 > P 2 1.00 0.000000000000 > 1.0800000000D+00 -0.3D+00 > 0.1200000000D+00 +0.3D+00 > P 1 1.00 0.000000000000 > 0.0400000000D+00 +1.0D+00 > D 2 1.00 0.000000000000 > 1.0800000000D+00 +0.3D+00 > 0.3600000000D+00 +0.5D+00 > D 1 1.00 0.000000000000 > 0.1200000000D+00 +1.0D+00 > F 1 1.00 0.000000000000 > 0.3600000000D+00 +1.0D+00 > **** > C O P B N H 0 > cc-pvdz > **** > > W 0 > LANL2DZ > > Thank your for your help in advance! > Chris Shepard Chris.shepard,,richmond.edu> > From owner-chemistry@ccl.net Wed Jul 1 03:04:00 2015 From: "Andrew Orry andy(0)molsoft.com" To: CCL Subject: CCL: Free Webinar Series: Protein Structure and Drug Design Message-Id: <-51491-150630222637-6390-4+z2AaYBiAe5zyFzkRvGhQ%a%server.ccl.net> X-Original-From: Andrew Orry Content-Type: multipart/alternative; boundary="------------000804010807040305050701" Date: Tue, 30 Jun 2015 19:25:23 -0700 MIME-Version: 1.0 Sent to CCL by: Andrew Orry [andy a molsoft.com] This is a multi-part message in MIME format. --------------000804010807040305050701 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit MolSoft is hosting a free webinar series on the topic of /in silico/ Protein Structure and Drug Design. Please click here to sign up and find out more information. *Dates:* *Thu, Jul 2, 2015 - Desktop Cheminformatics Tools. * * Working with fully interactive chemical spreadsheets * Retrieving ChEMBL data directly to a chemical spreadsheet * Adding chemical properties (e.g logP, MW, PSA...) to a chemical spreadsheet and plotting the data * Chemical search and clustering * Combinatorial library construction by Markush Structure or Reaction * Generating SAR tables *Thu, Jul 23, 2015 - Ligand Design using the ICM Interactive Ligand Editor * * How to use the ICM 3D Fully Interactive Ligand Editor - watch a movie here*.* * Ligand editing in 2D and 3D - see the effect of the modifications on predicted binding * Full undo/redo capabilities - save designs to a chemical spreadsheet and PDB file. * Docking and minimization * Covalent docking * Fragment docking and Linking * Induced fit docking * Ligand-based design to 3D pharmacophores *Other Dates and Topics:* * Thu, Aug 6, 2015 - Molecular Graphics, Movies and Fully Interactive 3D Docs/PPT * Thu, Aug 13, 2015 - Linking 3D Structure to Sequences and Alignments * Thu, Aug 27, 2015 - Protein Structure Modeling and Analysis * Thu, Sep 3, 2015 - Structure and Ligand Based Virtrual Screening - All webinars start at 9AM PDT - Cost = Free - Recordings of the webinar will be made available to everyone who registers whether you attend the live broadcast or not. - More information: http://www.molsoft.com/training.html#webinars --------------000804010807040305050701 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit MolSoft is hosting a free webinar series on the topic of in silico Protein Structure and Drug Design.
Please click here to sign up and find out more information.

Dates:
Thu, Jul 2, 2015 - Desktop Cheminformatics Tools.
  • Working with fully interactive chemical spreadsheets
  • Retrieving ChEMBL data directly to a chemical spreadsheet
  • Adding chemical properties (e.g logP, MW, PSA...) to a chemical spreadsheet and plotting the data 
  • Chemical search and clustering
  • Combinatorial library construction by Markush Structure or Reaction
  • Generating SAR tables

Thu, Jul 23, 2015 - Ligand Design using the ICM Interactive Ligand Editor

  • How to use the ICM 3D Fully Interactive Ligand Editor - watch a movie here.
  • Ligand editing in 2D and 3D - see the effect of the modifications on predicted binding
  • Full undo/redo capabilities - save designs to a chemical spreadsheet and PDB file.
  • Docking and minimization
  • Covalent docking
  • Fragment docking and Linking
  • Induced fit docking
  • Ligand-based design to 3D pharmacophores
Other Dates  and Topics:
  • Thu, Aug 6, 2015 - Molecular Graphics, Movies and Fully Interactive 3D Docs/PPT
  • Thu, Aug 13, 2015 - Linking 3D Structure to Sequences and Alignments
  • Thu, Aug 27, 2015 - Protein Structure Modeling and Analysis
  • Thu, Sep 3, 2015 - Structure and Ligand Based Virtrual Screening
- All webinars start at 9AM PDT
- Cost = Free
- Recordings of the webinar will be made available to everyone who registers whether you attend the live broadcast or not.
- More information: http://www.molsoft.com/training.html#webinars 

  


--------------000804010807040305050701--


From owner-chemistry@ccl.net Wed Jul  1 03:38:01 2015
From: "Tamar Ansbacher tamar.ansbacher**mail.huji.ac.il" 
To: CCL
Subject: CCL: oscillator strength
Message-Id: <-51492-150701030948-31335-bBFqthb2MY9C0SiJA2wraQ(a)server.ccl.net>
X-Original-From: Tamar Ansbacher 
Content-Type: multipart/alternative; boundary=001a11348cbeb9b3ab0519cb01e4
Date: Wed, 1 Jul 2015 10:09:41 +0300
MIME-Version: 1.0


Sent to CCL by: Tamar Ansbacher [tamar.ansbacher:_:mail.huji.ac.il]
--001a11348cbeb9b3ab0519cb01e4
Content-Type: text/plain; charset=UTF-8

Hello

Can anyone please point out (or direct me to the relevant paper )  how
exactly oscillator strength is calculated in g09, and what are its units?

Thank you

Tamar

--001a11348cbeb9b3ab0519cb01e4
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Hello=C2=A0

Can anyone please point out (or direc=
t me to the relevant paper ) =C2=A0how exactly oscillator strength is calcu=
lated in g09, and what are its units?

Thank you=C2=A0

Tamar =C2=A0






--001a11348cbeb9b3ab0519cb01e4--


From owner-chemistry@ccl.net Wed Jul  1 07:28:01 2015
From: "Ralf Tonner tonner^-^chemie.uni-marburg.de" 
To: CCL
Subject: CCL: Workshop on "Simulation of growth phenomena" 08-11 Nov 2015, Germany
Message-Id: <-51493-150701072114-23077-hTitDK8LdE2528rtmp+xtg*_*server.ccl.net>
X-Original-From: Ralf Tonner 
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8
Date: Wed, 1 Jul 2015 13:21:05 +0200
MIME-Version: 1.0


Sent to CCL by: Ralf Tonner [tonner,chemie.uni-marburg.de]
International Workshop
"Simulation of chemistry-driven growth phenomena for metastable materials"
Rauischholzhausen/Germany, November 8-11 2015

Organizers: Ralf Tonner, Simon Elliott, Karsten Reuter, Jörg Neugebauer
Location:   Schloss Rauischholzhausen/Germany
When:       November 08, 2015 to November 15, 2015
Funded by:  CECAM, Psi-k/ESF, EU COST-action HERALD, GRK 1782 Marburg

Web-site: http://www.staff.uni-marburg.de/~simgrow

Deadline for registration:         August, 15 2015
Deadline for submitting abstracts: August, 15 2015

Dear Colleagues and young researchers,

The controlled growth of thin films based on metastable materials by
chemistry-driven processes is of high technological importance for
topics like semiconductor devices or optical coatings. Computational
modelling of this inherently multiscale process is crucial for an
atomistic understanding and enables a decoupling and separate
optimization of the growth-determining factors of non-equilibrium
materials. This workshop will result in a joint effort by experts from
different modelling communities covering the necessary length and time
scales.

The workshop will take place in a beautiful castle one train-hour north
of Frankfurt in an environment fostering intense discussions.

The main idea of the workshop is to bring together experts which work on
the simulation of growth phenomena at the different scales and which due
to the different employed methodology hitherto meet usually in separate
conference and workshop formats. The central theme will be to introduce
the state-of-the-art and current challenges in the individual fields,
and to discuss ideas of bridging between them.
The workshop will be restricted to 40-50 participants for intense and
informal discussions. Invited experts will cover the various key
modelling areas, while a few eminent experimental colleagues present
keynotes overviewing contemporary materials and processes, and defining
the targets for the modelling.
The speaker list currently comprises:

    Kerstin Volz (U Marburg, Germany)
    Simon Elliott (Tyndall National Institute, Ireland)
    Alexey Timoshkin (U St. Petersburg, Russia)
    Stacey Bent (Stanford University, USA)
    Peter Kratzer (U Duisburg-Essen, Germany)
    Francesco Montalenti (U Milano, Italy)
    Matthias Scheffler (FHI Berlin, Germany)
    Kristen Fichthorn (Penn State U, USA)
    Chris Van de Walle (UC Santa Barbara, USA)
    Talat Rahman (U Central Florida, USA)
    Wolfram Miller (IKZ Berlin, Germany)
    Ingo Steinbach (U Bochum, Germany)
    Rochus Schmid (U Bochum, Germany)
    Henrik Pedersen (U Linköping, Sweden)
    Erwin Kessels (TU Eindhoven, Netherlands)

Young researchers will have the opportunity to present their own
research projects during a poster session.
Selected submissions will be upgraded to contributed talks.

Please register at:
http://www.staff.uni-marburg.de/~simgrow

With best regards,
Ralf Tonner
(Philipps-Universität Marburg, Germany, e-mail:
tonner]=[chemie.uni-marburg.de).



-- 
Dr. Ralf Tonner        
Theoretical Surface Chemistry Group         FB Chemie
Philipps-Universität Marburg                  GERMANY
Ph +49-(0)6421-28-25418      Fax +49-(0)6421-28-21826
http://www.uni-marburg.de/fb15/ag-tonner
                                                 ----


From owner-chemistry@ccl.net Wed Jul  1 10:03:00 2015
From: "Marcin Makowski makowskm ~ chemia.uj.edu.pl" 
To: CCL
Subject: CCL: oscillator strength
Message-Id: <-51494-150701095112-16878-sM40sC/PCYW1VxFyHH6yWg+*+server.ccl.net>
X-Original-From: "Marcin Makowski" 
Content-Transfer-Encoding: 8bit
Content-Type: text/plain
Date: Wed, 1 Jul 2015 13:50:58 -0000
MIME-Version: 1.0


Sent to CCL by: "Marcin Makowski" [makowskm,+,chemia.uj.edu.pl]
Oscillator strength is a dimensionless quantity.
If you use atomic units consistently then it can expressed as:
f_{ij} = \frac{2}{3} (E_j - E_i) D_{ij}^2,
where transition is from i to j state and D represents the transition
dipole moment.

Yours,
Marcin

On Wed, July 1, 2015 7:09 am, Tamar Ansbacher
tamar.ansbacher**mail.huji.ac.il wrote:
> Hello
>
>
> Can anyone please point out (or direct me to the relevant paper )  how
> exactly oscillator strength is calculated in g09, and what are its units?
>
> Thank you
>
>
> Tamar
>
>


From owner-chemistry@ccl.net Wed Jul  1 11:17:01 2015
From: "Jens Spanget-Larsen spanget^^^ruc.dk" 
To: CCL
Subject: CCL: SV: oscillator strength
Message-Id: <-51495-150701111556-2386-5c75bLucz3YvDPJO1fT9qA%server.ccl.net>
X-Original-From: Jens Spanget-Larsen 
Content-Language: da-DK
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Wed, 1 Jul 2015 15:15:49 +0000
MIME-Version: 1.0


Sent to CCL by: Jens Spanget-Larsen [spanget*ruc.dk]
Dear Tamar,
have a look at these lecture notes:

http://dx.doi.org/10.13140/RG.2.1.1051.2800

Yours, Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (NSM)      Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget(!)ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget==ruc.dk(!)ccl.net [owner-chemistry+spanget==ruc.dk(!)ccl.net] på vegne af Marcin Makowski makowskm ~ chemia.uj.edu.pl [owner-chemistry(!)ccl.net]
Sendt: 1. juli 2015 15:50
Til: Jens Spanget-Larsen
Emne: CCL: oscillator strength

Sent to CCL by: "Marcin Makowski" [makowskm,+,chemia.uj.edu.pl]
Oscillator strength is a dimensionless quantity.
If you use atomic units consistently then it can expressed as:
f_{ij} = \frac{2}{3} (E_j - E_i) D_{ij}^2,
where transition is from i to j state and D represents the transition
dipole moment.

Yours,
Marcin

On Wed, July 1, 2015 7:09 am, Tamar Ansbacher
tamar.ansbacher**mail.huji.ac.il wrote:
> Hello
>
>
> Can anyone please point out (or direct me to the relevant paper )  how
> exactly oscillator strength is calculated in g09, and what are its units?
>
> Thank you
>
>
> Tamarhttp://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 Jul  1 13:45:00 2015
From: "Xing Yin xiy726[]gmail.com" 
To: CCL
Subject: CCL:G: Transition density
Message-Id: <-51496-150701134310-915-brNGcuyqZb4KfyR2R1BrMA|,|server.ccl.net>
X-Original-From: Xing Yin 
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=utf-8; format=flowed
Date: Wed, 01 Jul 2015 13:43:04 -0400
MIME-Version: 1.0


Sent to CCL by: Xing Yin [xiy726[#]gmail.com]
I think the current version of Gaussian cannot calculate the transition density at all--or at least you cannot extract the information. I just asked a similar question about a month ago.

http://www.ccl.net/cgi-bin/ccl/message-new?2015+06+01+003

Best wishes,
Xing

On 06/29/2015 12:28 AM, Abbey Meprathu Philip abbeyphilip88(_)gmail.com wrote:
> Sent to CCL by: "Abbey Meprathu Philip" [abbeyphilip88(0)gmail.com]
> Dear all,
>          I am trying to generate the transition densities for a cluster  of
> molecules (8-12 molecules) in a crystal using Gaussian software. I'm
> planning to take the co-ordinates of the molecules in the crystal packing
> and input them in Gaussian and use the following commands.
> ___________________________________________________________________________
>
> # td=(singlets,nstates=12) b3lyp/6-311++g(2d,2p) geom=connectivity
>   scf=(convergence=6,maxcycle=512)
> ___________________________________________________________________________
>
> Is this a correct method to calculate the transition density for more than
> one molecule. And will this lead to the transition density of entire
> ensemble as whole or on the individual molecules of the crystal packing?
>
> Regards,
> Abbey>
>


From owner-chemistry@ccl.net Wed Jul  1 14:20:01 2015
From: "Xing Yin xiy726#%#gmail.com" 
To: CCL
Subject: CCL: compare two MD trajectories
Message-Id: <-51497-150701135034-3088-QuucGjpsdrSAvLAgUrwOrg:server.ccl.net>
X-Original-From: Xing Yin 
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=utf-8; format=flowed
Date: Wed, 01 Jul 2015 13:50:29 -0400
MIME-Version: 1.0


Sent to CCL by: Xing Yin [xiy726+/-gmail.com]
Dear all,

I have obtained two equilibrium trajectories of a protein using two slightly different approaches. Is there a rigorous way to show that the structures of the two trajectories are statistically the 
same? RMSD with respect to their averaged structure?

-- 
Best wishes,
Xing


From owner-chemistry@ccl.net Wed Jul  1 17:45:01 2015
From: "Graham Clendenning graham.clendenning-#-uoit.net" 
To: CCL
Subject: CCL:G: oscillator strength
Message-Id: <-51498-150701124052-23030-F7JWvtaVvBygSrJ0Tcblwg++server.ccl.net>
X-Original-From: Graham Clendenning 
Content-Type: multipart/alternative; boundary=047d7b3a8e601640060519d2fc3a
Date: Wed, 1 Jul 2015 12:40:27 -0400
MIME-Version: 1.0


Sent to CCL by: Graham Clendenning [graham.clendenning]-[uoit.net]
--047d7b3a8e601640060519d2fc3a
Content-Type: text/plain; charset=UTF-8

You might find this useful. Equation 4 has what you are looking for.

http://www.gaussian.com/g_whitepap/tn_uvvisplot.htm

Best,
Graham

On Wed, Jul 1, 2015 at 3:09 AM, Tamar Ansbacher tamar.ansbacher**
mail.huji.ac.il  wrote:

> Hello
>
> Can anyone please point out (or direct me to the relevant paper )  how
> exactly oscillator strength is calculated in g09, and what are its units?
>
> Thank you
>
> Tamar
>
>
>

--047d7b3a8e601640060519d2fc3a
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable


You might find this useful. Equation 4 has what you are lo=
oking for. =C2=A0


Best,=C2=A0
Graham

On Wed, Jul 1, 2=
015 at 3:09 AM, Tamar Ansbacher tamar.ansbacher**mail.huji.ac.il <owner-chemistry*_*ccl.net>=
 wrote:
Hello=C2=A0

Can anyone please point out (or direct me to the relevant paper ) =C2=
=A0how exactly oscillator strength is calculated in g09, and what are its u=
nits?

Thank you=C2=A0

=

Tamar =C2=A0









--047d7b3a8e601640060519d2fc3a--


From owner-chemistry@ccl.net Wed Jul  1 18:20:01 2015
From: "Guegan Frederic frederic.guegan/./ens-lyon.fr" 
To: CCL
Subject: CCL:G: Transition density
Message-Id: <-51499-150701153937-10326-fV4R8CxEwlVrfle3iJseDw a server.ccl.net>
X-Original-From: Guegan Frederic 
Content-Type: multipart/alternative;
 boundary="=_ef3e57ad1a42e0dee5a33f8a74335cff"
Date: Wed, 01 Jul 2015 21:39:21 +0200
MIME-Version: 1.0


Sent to CCL by: Guegan Frederic [frederic.guegan,,ens-lyon.fr]
--=_ef3e57ad1a42e0dee5a33f8a74335cff
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=UTF-8

 

Dear all, 

Actually there is a way to access a transition density in gaussian. The
keyword "density=current", associated to "root=n", allows you to access
the electron density for the nth excited state. Using cubegen (or
gaussview), you may then simply obtain the cubes for both the ground
(density=scf) and excited states, and compute the difference. You may
also obtain it directly using ORCA (with the subprogram orca_plot). 

This density difference will on the other hand very likely involve all
your fragments, rather than one. I am not aware of any program that
decompose transition densities into fragment contributions, and as such
I usually use topological decompositions (in the spirit of AIM's theory,
see V. Tognetti, C. Morell, L. Joubert. J. Comput. Chem. 2015,36,
649-659). 

Hope this helps ! 

Regards, 

Fred 

Le 2015-07-01 19:43, Xing Yin xiy726[]gmail.com a écrit : 

> Sent to CCL by: Xing Yin [xiy726[#]gmail.com]
> I think the current version of Gaussian cannot calculate the transition density at all--or at least you cannot extract the information. I just asked a similar question about a month ago.
> 
> http://www.ccl.net/cgi-bin/ccl/message-new?2015+06+01+003 [1]
> 
> Best wishes,
> Xing
> 
> On 06/29/2015 12:28 AM, Abbey Meprathu Philip abbeyphilip88(_)gmail.com wrote:
> 
>> Sent to CCL by: "Abbey Meprathu Philip" [abbeyphilip88(0)gmail.com] Dear all, I am trying to generate the transition densities for a cluster of molecules (8-12 molecules) in a crystal using Gaussian software. I'm planning to take the co-ordinates of the molecules in the crystal packing and input them in Gaussian and use the following commands. ___________________________________________________________________________ # td=(singlets,nstates=12) b3lyp/6-311++g(2d,2p) geom=connectivity scf=(convergence=6,maxcycle=512) ___________________________________________________________________________ Is this a correct method to calculate the transition density for more than one molecule. And will this lead to the transition density of entire ensemble as whole or on the individual molecules of the crystal packing? Regards, Abbey[2][2]http://www.ccl.net/chemistry/sub_unsub.shtml [3][4][5][6][7][8][9]
 

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Dear all,


Actually there is a way to access a transition density in gaussian. The =
keyword "density=3Dcurrent", associated to "root=3Dn", allows you to access=
 the electron density for the nth excited state. Using cubegen (or gaussvie=
w), you may then simply obtain the cubes for both the ground (density=3Dscf=
) and excited states, and compute the difference. You may also obtain it di=
rectly using ORCA (with the subprogram orca_plot).


This density difference will on the other hand very likely involve all y=
our fragments, rather than one. I am not aware of any program that decompos=
e transition densities into fragment contributions, and as such I usually u=
se topological decompositions (in the spirit of AIM's theory, see  V=
=2E Tognetti, C. Morell, L. Joubert. J. Comput. Chem. 2015,36, 649–65=
9).


Hope this helps !


Regards,


Fred


Le 2015-07-01 19:43, Xing Yin xiy726[]gmail.com a écrit :



Sent to CCL by: Xing Yin [xiy726[#]gmail.com]
I think the current version of Gaussian cannot calculate the transition den=
sity at all--or at least you cannot extract the information. I just asked a=
 similar question about a month ago.

http:=
//www.ccl.net/cgi-bin/ccl/message-new?2015+06+01+003

Best wishes,
Xing

On 06/29/2015 12:28 AM, Abbey Meprathu Philip abbeyphilip88(_)gmail.com wro=
te:


Sent to CCL by: "Abbey Meprathu Philip" [abbeyphi=
lip88(0)gmail.com] Dear all, I am trying to generate the transition densiti=
es for a cluster of molecules (8-12 molecules) in a crystal using Gaussian =
software. I'm planning to take the co-ordinates of the molecules in the cry=
stal packing and input them in Gaussian and use the following commands. ___=
________________________________________________________________________ # =
td=3D(singlets,nstates=3D12) b3lyp/6-311++g(2d,2p) geom=3Dconnectivity scf=
=3D(convergence=3D6,maxcycle=3D512) _______________________________________=
____________________________________ Is this a correct method to calculate =
the transition density for more than one molecule. And will this lead to th=
e transition density of entire ensemble as whole or on the individual molec=
ules of the crystal packing? Regards, Abbey>



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From owner-chemistry@ccl.net Wed Jul  1 20:02:01 2015
From: "Zork Zou zorkzou-$-gmail.com" 
To: CCL
Subject: CCL: oscillator strength
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X-Original-From: Zork Zou 
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Date: Wed, 1 Jul 2015 19:00:15 -0500
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Sent to CCL by: Zork Zou [zorkzou__gmail.com]
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I don't know the original paper about oscillator strength, but it can be
found in

Astrophysical Journal, vol. 340, 1989, 620-623,
Theoretical study of the dipole moment function of the X2Sigma(+) state of
CN
Langhoff, S. R. & Bauschlicher, C. W., Jr.

See Eq. (2) in a.u.

On Wed, Jul 1, 2015 at 2:09 AM, Tamar Ansbacher tamar.ansbacher**
mail.huji.ac.il  wrote:

> Hello
>
> Can anyone please point out (or direct me to the relevant paper )  how
> exactly oscillator strength is calculated in g09, and what are its units?
>
> Thank you
>
> Tamar
>
>
>

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I don't know the original paper about oscillator stren=
gth, but it can be found in

Astrophysical Journal, vol. 340, 1989, 6=
20-623,
Theoretical study of the dipole moment function of the X2Sigma(+=
) state of CN
Langhoff, S. R. & Bauschlicher, C. W., Jr.

See =
Eq. (2) in a.u.

On Wed, Jul 1, 2015 at 2:09 AM, Tamar Ansbacher tamar.ansbacher**mail.huji.ac.il <=
owner-chemistr=
y+/-ccl.net> wrote:
Hello=C2=A0

Can anyone please point out (or direct me to =
the relevant paper ) =C2=A0how exactly oscillator strength is calculated in=
 g09, and what are its units?

Thank you=C2=A0

Tamar =C2=A0

<=
div>








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