From owner-chemistry@ccl.net Wed May 23 02:37:00 2012 From: "Mehboob Alam mehboob.cu---gmail.com" To: CCL Subject: CCL: HOMO and LUMO Visualization Message-Id: <-46956-120522183215-17675-++WUUbFq+TBCYyXTIq1BFg(-)server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=e89a8f23494dc5cd8a04c0a7963e Date: Wed, 23 May 2012 00:32:08 +0200 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu+/-gmail.com] --e89a8f23494dc5cd8a04c0a7963e Content-Type: text/plain; charset=ISO-8859-1 Hi Hamdy Elsheshtawy, In gaussview, you can save the picture only. If you save the cube files then you can visualize the orbitals, but still it'll need gaussview. On Tue, May 22, 2012 at 9:02 PM, Hamdy Saad El-Sheshtawy hamdyalfy^^ yahoo.com wrote: > > Sent to CCL by: "Hamdy Saad El-Sheshtawy" [hamdyalfy=yahoo.com] > Dear all, > I want to calculate the HOMO and LUMO orbitals for some dyes. For this > reason, I did a TD DFT calculation. Then for visualization with Gassian > view, I select MOs from the Edit menu and I can see the HOMO and LUMO, but > the problem, when I tried to save the output image, it only save the > structure without the HOMO and LUMO visualization. > I do not know where is the problem exactly. I am using gview 3.0. > Thanks in advance for the help. > Hamdy Elsheshtawy > Egypt> > > --e89a8f23494dc5cd8a04c0a7963e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Hamdy Elsheshtawy,

In gaussview, you can save the picture o= nly. If you save the cube files then you can visualize the orbitals, but st= ill it'll need gaussview.

On T= ue, May 22, 2012 at 9:02 PM, Hamdy Saad El-Sheshtawy hamdyalfy^^yahoo.com <owner-chemistry_._ccl.net> wrote:

Sent to CCL by: "Hamdy Saad El-Sheshtawy" [hamdyalfy=3Dyahoo.com]
Dear all,
I want to calculate the HOMO and LUMO orbitals for some dyes. For this reas= on, I did a TD DFT calculation. Then for visualization with Gassian view, I= select MOs from the Edit menu and I can see the HOMO and LUMO, but the pro= blem, when I tried to save the output image, it only save the structure wit= hout the HOMO and LUMO visualization.
I do not know where is the problem exactly. I am using gview 3.0.
Thanks in advance for the help.
Hamdy Elsheshtawy
Egypt



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--e89a8f23494dc5cd8a04c0a7963e-- From owner-chemistry@ccl.net Wed May 23 03:43:00 2012 From: "psavita savita.pundlik . crl-global.com" To: CCL Subject: CCL: How to validate the coordinates of the structure are ok or not before calculating the energy (using Espresso) Message-Id: <-46957-120523005940-11306-61ExEcgEI6Yy2M6+alOZKA++server.ccl.net> X-Original-From: psavita Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Wed, 23 May 2012 10:29:30 +0530 MIME-Version: 1.0 Sent to CCL by: psavita [savita.pundlik ~ crl-global.com] Hello Prashant,

In general, it is a norm to optimize t= he geometry before extracting the energy of the system.
The final struct= ure depends on what input geometry is fed.
So the input geometry should = be qualitatively similar to what you expect.
We need to check that the i= nteratomic distance (the Al-Al bond length in your case)
and other geome= trical parameters are not too different from the standard values.
Else,= the input geometry has to be from a reliable source which you believe.
=
Thanks and Best wishes,


Savita Pundlik
Computational Materials Research & Innovation GroupComputational Research Laboratories Ltd.,Taco House, Damle Path, Off Law College Road
Pune - 411004, India.




-----ow= ner-chemistry+savita.pundlik=3D=3Dcrl-global.com-.-ccl.net wrote: -----
To: "Pundlik, Savita Sunil -id#= 4tt-" <savita.pundlik-.-crl-global.com>
From: "Prashant Si= ngh Rana psrana{:}gmail.com"
Sent by: owner-chemistry+savita.pundlik=3D=3Dcrl-globa= l.com-.-ccl.net
Date: 05/19/2012 10:38PM
Subject: CCL: How to valid= ate the coordinates of the structure are ok or not before calculating the e= nergy (using Espresso)

Dear All,
I want to calculate the energy o= f Al (atoms=3D20), through espresso.
I have the query regarding validati= on of the coordinates.
As energy calculation is computationally time ta= king task, so it is better option to validate the coordinates of the struct= ure before calculating the energy.
=0DSo how to validate the coordinate= s of the structure.


--
Thanks & Regards
Prashant Singh Rana

=0D
= From owner-chemistry@ccl.net Wed May 23 04:18:01 2012 From: "Jean Jules FIFEN julesfifen\a/gmail.com" To: CCL Subject: CCL: HOMO and LUMO Visualization Message-Id: <-46958-120523033646-29160-IbHNnayGGD5WxZHRsL75lQ||server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf300fb0a12fb4bc04c0af32ba Date: Wed, 23 May 2012 08:36:40 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen_+_gmail.com] --20cf300fb0a12fb4bc04c0af32ba Content-Type: text/plain; charset=ISO-8859-1 Hi! To save orbitals, you need to load the checkpoint file. Did you do that? Best regards, On 22 May 2012 20:02, Hamdy Saad El-Sheshtawy hamdyalfy^^yahoo.com < owner-chemistry-#-ccl.net> wrote: > > Sent to CCL by: "Hamdy Saad El-Sheshtawy" [hamdyalfy=yahoo.com] > Dear all, > I want to calculate the HOMO and LUMO orbitals for some dyes. For this > reason, I did a TD DFT calculation. Then for visualization with Gassian > view, I select MOs from the Edit menu and I can see the HOMO and LUMO, but > the problem, when I tried to save the output image, it only save the > structure without the HOMO and LUMO visualization. > I do not know where is the problem exactly. I am using gview 3.0. > Thanks in advance for the help. > Hamdy Elsheshtawy > Egypt> > > -- Jules. --20cf300fb0a12fb4bc04c0af32ba Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi!
To save orbitals, you need to load the checkp= oint file. Did you do that?
Best regards,

On 22 May 2012 20:02, Hamdy Saad El-Sheshtawy hamdyalfy^^yahoo.com <owner-chemistry-#-ccl.net>= wrote:

Sent to CCL by: "Hamdy Saad El-Sheshtawy" [hamdyalfy=3Dyahoo.com]
Dear all,
I want to calculate the HOMO and LUMO orbitals for some dyes. For this reas= on, I did a TD DFT calculation. Then for visualization with Gassian view, I= select MOs from the Edit menu and I can see the HOMO and LUMO, but the pro= blem, when I tried to save the output image, it only save the structure wit= hout the HOMO and LUMO visualization.
I do not know where is the problem exactly. I am using gview 3.0.
Thanks in advance for the help.
Hamdy Elsheshtawy
Egypt



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Jules.=

--20cf300fb0a12fb4bc04c0af32ba-- From owner-chemistry@ccl.net Wed May 23 04:53:01 2012 From: "shamsa alina shamsa.pakistan#%#yahoo.com" To: CCL Subject: CCL: Gauss.V warning Message-Id: <-46959-120523044722-15451-MVFOKb8Oy3pReD8PnUyFOA(0)server.ccl.net> X-Original-From: "shamsa alina" Date: Wed, 23 May 2012 04:47:20 -0400 Sent to CCL by: "shamsa alina" [shamsa.pakistan^-^yahoo.com] hello to all! My input file is following for a X shape compound , these are ground state calculations bssed on DFT: %nprocshared=6 %mem=6GB %chk=BDT-4TF-4PP.chk # opt freq b3lyp/6-31g(d) calculations have normallu terminated , there is also no negative frequency but when i open output file in Gaussview, before opening it is showing me a warning window with this text "CConnectionGLOG::Orient_Dipole_Derivative0 Unable to orient dipole derivatives " OK what is it mean ?As job is also normally terminated If I further use this output file for my further calculations like absorption properties , would this warning effect my results or not ? From owner-chemistry@ccl.net Wed May 23 05:28:00 2012 From: "shamsa alina shamsa.pakistan(-)yahoo.com" To: CCL Subject: CCL: Gauss.V warning Message-Id: <-46960-120523044730-15618-YYbMukPTXPhMf8UWF8+DPQ|*|server.ccl.net> X-Original-From: "shamsa alina" Date: Wed, 23 May 2012 04:47:28 -0400 Sent to CCL by: "shamsa alina" [shamsa.pakistan|a|yahoo.com] hello to all! My input file is following for a X shape compound , these are ground state calculations bssed on DFT: %nprocshared=6 %mem=6GB %chk=BDT-4TF-4PP.chk # opt freq b3lyp/6-31g(d) calculations have normallu terminated , there is also no negative frequency but when i open output file in Gaussview, before opening it is showing me a warning window with this text "CConnectionGLOG::Orient_Dipole_Derivative0 Unable to orient dipole derivatives " OK what is it mean ?As job is also normally terminated If I further use this output file for my further calculations like absorption properties , would this warning effect my results or not ? From owner-chemistry@ccl.net Wed May 23 08:09:00 2012 From: "Naziah Jaufeerally naziah0512-x-gmail.com" To: CCL Subject: CCL:G: HOMO and LUMO Visualization Message-Id: <-46961-120523030513-17682-862VEDOYFbUERS9ntaaudQ:+:server.ccl.net> X-Original-From: Naziah Jaufeerally Content-Type: multipart/alternative; boundary=20cf303ddbdc5cb3d504c0aec177 Date: Wed, 23 May 2012 11:05:07 +0400 MIME-Version: 1.0 Sent to CCL by: Naziah Jaufeerally [naziah0512::gmail.com] --20cf303ddbdc5cb3d504c0aec177 Content-Type: text/plain; charset=ISO-8859-1 > > > Hi Hamdy, You need to open the chk. file (restored from gaussian scratch directory) with gaussview, then results -> surfaces -> cube actions -> new cube -> select orbital (HOMO or LUMO) -> surface actions-> new surface And the graphical representation will be generated, which you can save. Best of luck for your research Naziah Jaufeerally MPhil/PhD student Computational Chemistry Group University of Mauritius --20cf303ddbdc5cb3d504c0aec177 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable



Hi Hamdy,

You need to open the chk. file (re= stored from gaussian scratch directory) with gaussview, then results -> = surfaces -> cube actions -> new cube -> select orbital (HOMO or LU= MO) -> surface actions-> new surface
And the graphical representation will be generated, which you can save.
=
Best of luck for your research

Naziah Jaufeerally
MPhil/PhD s= tudent
Computational Chemistry Group
University of Mauritius

--20cf303ddbdc5cb3d504c0aec177-- From owner-chemistry@ccl.net Wed May 23 08:44:00 2012 From: "Jean Jules FIFEN julesfifen__gmail.com" To: CCL Subject: CCL:G: termination error Message-Id: <-46962-120523033318-18791-rl53W/IfJH0c7jMcFnyjkg:_:server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf300514f4d17e4904c0af251b Date: Wed, 23 May 2012 08:33:13 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen(0)gmail.com] --20cf300514f4d17e4904c0af251b Content-Type: text/plain; charset=ISO-8859-1 Good, since you are using Gaussian software, the thing you have to do is quite simple. Just split the rwf file into smaller files. To perform that, you may do as follows: %rwf=/tmp/totoa3.rwf,1998MB,/tmp/totob3.rwf,1998MB,/tmp/totoc3.rwf,1998MB,/tmp/t otod3.rwf,1998MB,/tmp/totoe3.rwf,1998MB,/tmp/totof3.rwf,1998MB,/tmp/totog3.rwf,1 998MB,/tmp/totoh3.rwf,1998MB,/tmp/totoi3.rwf,1998MB,/tmp/totoj3.rwf,1998MB,/tmp/ totok3.rwf,1998MB,/tmp/totol3.rwf,1998MB Note that you can rename them, change their respective sizes as you want and, you can also specify a different location for them. Hope this would help, Best regards, On 22 May 2012 14:54, Shamsa Malik shamsa.pakistan|a|yahoo.com < owner-chemistry*ccl.net> wrote: > I am using Gaussian 09 > Regards > > Shamsa Alina > PhD - Chemistry (2010-14) > North East Normal University (NENU) > Changchun , Jilin , PR China > > ------------------------------ > *From:* Jean Jules FIFEN julesfifen-#-gmail.com > > *To:* "Alina, Shamsa " > *Sent:* Tuesday, May 22, 2012 6:07 PM > *Subject:* CCL: termination error > > what software do you use? > > On 22 May 2012 09:58, shamsa alina shamsa.pakistan ~~ yahoo.com : ccl.net> wrote: > > > Sent to CCL by: "shamsa alina" [shamsa.pakistan=-=yahoo.com] > hi everybody! > I am running a simple optimization+Freq. job, for a X shape > molecule but it is not normally terminating, its giving an error as > following : > > " Erroneous write. Write 331275936 instead of 540503040. > fd = 4 > orig len = 540503040 left = 540503040 > g_write ' > I could not get what does it mean,and what is this no. values where > should i substitute it ? same error was present in the Pbs file . > please guide me about this if u know it.thanks**the > strange characters on the top line to the : sign. You can also > > > E-mail to subscribers: CHEMISTRY : ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST : ccl.net or use/> ** > > > > > -- > Jules. > > > > -- Jules. --20cf300514f4d17e4904c0af251b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Good, since you are using Gaussian software,
the = thing you have to do is quite simple.
Just split the rwf file into small= er files.
To perform that, you may do as follows:

%rwf=3D/tmp/to= toa3.rwf,1998MB,/tmp/totob3.rwf,1998MB,/tmp/totoc3.rwf,1998MB,/tmp/t
=A0otod3.rwf,1998MB,/tmp/totoe3.rwf,1998MB,/tmp/totof3.rwf,1998MB,/tmp/toto= g3.rwf,1
=A0998MB,/tmp/totoh3.rwf,1998MB,/tmp/totoi3.rwf,1998MB,/tmp/tot= oj3.rwf,1998MB,/tmp/
=A0totok3.rwf,1998MB,/tmp/totol3.rwf,1998MB

= Note that you can rename them, change their respective sizes as you want an= d, you can also specify a different location for them.
Hope this would help,

Best regards,

On 22 May 2012 14:54, Shamsa Malik shamsa.pakistan|a|yahoo.com <owner-chemistry*ccl.net> wrote:
=A0I am using Ga= ussian 09
Regards

Shamsa Alina
PhD - Chemistry (2010-1= 4)
North East Normal University (NENU)
Changchun , Jilin , PR China

=
From: Jean Jules FIFEN jul= esfifen-#-gmail.com <= owner-chemistry|-|ccl.net&= gt;
To: "Alina, Shamsa &qu= ot; <shamsa.pakistan|-|ya= hoo.com>
Sent: T= uesday, May 22, 2012 6:07 PM
Subject: CCL: termination e= rror

what software do you use?
=
On 22 May 2012 09:58, shamsa alina shamsa.paki= stan ~~ yah= oo.com <owner-chemistry : ccl.net>= wrote:

Sent to CCL by: "shamsa = =A0alina" [shamsa.pakistan=3D-=3Dyahoo.com]
hi everybody!
=A0 =A0 =A0 =A0 =A0 =A0 =A0 I am running a simple optimiza= tion+Freq. =A0job, for a X shape molecule but it is not normally terminatin= g, its giving an error as following :

=A0" Erroneous write. Wri= te 331275936 instead of 540503040.
fd =3D 4
orig len =3D 540503040 left =3D 540503040
g_write =A0'=A0I could not get what does it mean,and what is this no. values where sh= ould i substitute it ? same error was present in the =A0Pbs file .
pleas= e guide me about this if u know it.thanks



-=3D This is automatically added to each message by the m= ailing script =3D-the strange characters on the top line to the : = sign. You can also


E-mail to subscribers: CHE= MISTRY : ccl.net or use:
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--
Jules.






--
Jules.

--20cf300514f4d17e4904c0af251b-- From owner-chemistry@ccl.net Wed May 23 09:19:00 2012 From: "shamsa alina shamsa.pakistan/./yahoo.com" To: CCL Subject: CCL: error termination Message-Id: <-46963-120523042112-24570-y85jtW8BuKrpqiQ2NGqXtg**server.ccl.net> X-Original-From: "shamsa alina" Date: Wed, 23 May 2012 04:21:11 -0400 Sent to CCL by: "shamsa alina" [shamsa.pakistan:+:yahoo.com] hi everybody! [ I am running a simple optimization+Freq. job, for a X shape molecule but it is not normally terminating, its giving an error as following : " Erroneous write. Write 331275936 instead of 540503040. fd = 4 orig len = 540503040 left = 540503040 g_write ' I could not get what does it mean,and what is this no. values where should i substitute it ? same error was present in the Pbs file . please guide me about this if u know it.] Thanks a lot who has given me some better suggestions about the above problem yes may be there is space and memory disk problem, our system contain 21 cpu total each cpu has a hard disk of 100 Gb and 8 processors of 8 Gb Ram , my caculations are based on DFT (ground state calculations) If it is not possible to remove something to make enough space can I run my calculation for opt and freq. separately ? would it be helpful to terminate it completely? From owner-chemistry@ccl.net Wed May 23 09:54:00 2012 From: "Alessandro Contini alessandro.contini(~)unimi.it" To: CCL Subject: CCL: SN! transition state Message-Id: <-46964-120523060429-22305-yrhtZP1z/pBBSa4AE+cWiA]*[server.ccl.net> X-Original-From: Alessandro Contini Content-type: multipart/alternative; boundary="Boundary_(ID_JTO2S4P4NHf+cqqBY0NS3g)" Date: Wed, 23 May 2012 12:04:23 +0200 MIME-version: 1.0 Sent to CCL by: Alessandro Contini [alessandro.contini|,|unimi.it] --Boundary_(ID_JTO2S4P4NHf+cqqBY0NS3g) Content-type: text/plain; charset=UTF-8 Content-transfer-encoding: 8BIT Dear Nguyen, actually your SN1 TS leads to a carbocation, which has an sp2 hybridization, so it might be that in your TS the C atom already has a marked carbocationic character (your TS is "late", accordingly to the Hammond's postulate). If you correctly located the TS you should be able to display the vibrations associated to the imaginary frequency and this should correspond to the stretching of the C----Cl bond. I've been playing a little with your structure and I've managed to achieve convergence to a correct TS only by including solvent, probably due to the strong ionic character of the TS (carbocation and chloride anion) which needs to be stabilized by the solvent, otherwise the TS corresponding to the E2 elimination is located. I've started by elongating the C-Cl distance to about 2.5 A, and the optimization has been carried out at the b3lyp/6-31+g(d,p) level, including solvent effects with the cpcm model for water. Here follows the root section of my input file: # opt=(calcfc,ts,noeigentest,maxstep=150) freq b3lyp/6-31+g(d,p) geom=connectivity scrf=(cpcm,solvent=water) You could also try different levels of theory/solvent models and see which one is in better concordance with experiments, is rather difficult to tell a priori which one is the best. Hope this help Alessandro Il giorno lun, 21/05/2012 alle 21.04 -0400, Nguyen Minh Ly nguyenminhly2209[*]yahoo.com ha scritto: > Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209 .. yahoo.com] > Hi all, > I have optimized my structure (C4H9Cl) to find SN1 transition state (The > first stage).Maybe my SN1 transition state is wrong because in the first state of SN1 reaction, the transition state have C in C - Cl which sp3 Carbon. But in my structure, C in C - Cl is sp2 carbon. > I don't know the keyword or command to run this reaction. > Can you give me an example to run "Optimizaton" with QST3. > Moreover, I don't know how to use "Solution Model" (CPCM, SCIPCM, or IPCM,.....!). Which method I should use ? : HF, DTF, or MP2,.... ? > > Please help me. Although I run Optimizaiton hundreds times, I can't find the transition state ! > > Thanks> > -- Alessandro Contini, PhD Università degli Studi di Milano Dipartimento di Scienze Molecolari Applicate ai Biosistemi Sezione di Chimica Organica "Alessandro Marchesini" Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini.]*[.unimi.it skype alessandrocontini "He who loves practice without theory is like the sailor who boards ship without a rudder and compass and never knows where he may cast." Leonardo da Vinci --Boundary_(ID_JTO2S4P4NHf+cqqBY0NS3g) Content-type: text/html; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Nguyen,
actually your SN1 TS leads to a carbocation, which has an sp2 hybridization, so it might be that in your TS the C atom already has a marked carbocationic character (your TS is "late", accordingly to the Hammond's postulate). If you correctly located the TS you should be able to display the vibrations associated to the imaginary frequency and this should correspond to the stretching of the C----Cl bond. I've been playing a little with your structure and I've managed to achieve convergence to a correct TS only by including solvent, probably due to the strong ionic character of the TS (carbocation and chloride anion) which needs to be stabilized by the solvent, otherwise the TS corresponding to the E2 elimination is located. I've started by elongating the C-Cl distance to about 2.5 A, and the optimization has been carried out at the b3lyp/6-31+g(d,p) level, including solvent effects with the cpcm model for water. Here follows the root section of my input file:

# opt=(calcfc,ts,noeigentest,maxstep=150) freq b3lyp/6-31+g(d,p) geom=connectivity scrf=(cpcm,solvent=water)

You could also try different levels of theory/solvent models and see which one is in better concordance with experiments, is rather difficult to tell a priori which one is the best.

Hope this help

Alessandro
   

Il giorno lun, 21/05/2012 alle 21.04 -0400, Nguyen Minh Ly nguyenminhly2209[*]yahoo.com ha scritto: 
Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209 .. yahoo.com]
Hi all,
I have optimized my structure (C4H9Cl) to find SN1 transition state (The
first stage).Maybe my SN1 transition state is wrong because in the first state of SN1 reaction, the transition state have C in C - Cl which sp3 Carbon. But in my structure, C in C - Cl is sp2 carbon.
I don't know the keyword or command to run this reaction.
Can you give me an example to run "Optimizaton" with QST3.
Moreover, I don't know how to use "Solution Model" (CPCM, SCIPCM, or IPCM,.....!). Which method I should use ? : HF, DTF, or MP2,.... ?

Please help me. Although I run Optimizaiton hundreds times, I can't find the transition state !

ThanksE-mail to subscribers: CHEMISTRY.]*[.ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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-- 
Alessandro Contini, PhD
Università degli Studi di Milano
Dipartimento di Scienze Molecolari Applicate ai Biosistemi 
Sezione di Chimica Organica "Alessandro Marchesini"
Via Venezian, 21 20133 Milano 
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini.]*[.unimi.it
skype alessandrocontini

"He who loves practice without theory is like the sailor who boards ship 
without a rudder and compass and never knows where he may cast."

                                             Leonardo da Vinci
--Boundary_(ID_JTO2S4P4NHf+cqqBY0NS3g)-- From owner-chemistry@ccl.net Wed May 23 10:29:00 2012 From: "indu kaul indu.kaul*|*students.iiserpune.ac.in" To: CCL Subject: CCL:G: input file to give pseudopotential for transition metal Message-Id: <-46965-120523071350-17513-+cTVjn++Y9EWoRNvyJjFpw!A!server.ccl.net> X-Original-From: "indu kaul" Date: Wed, 23 May 2012 07:13:48 -0400 Sent to CCL by: "indu kaul" [indu.kaul(!)students.iiserpune.ac.in] Hello everyone, I want to do some geometry optimization calculations for molybdenum salts(cage structures) using g03. I have couple of questions in this regard: 1)Can someone suggest me how to introduce pseudopotential to freeze core electrons of Mo ? 2) If someone can help me to suggest some good dft method in gaussian to do these calculations? 3) which is the best basis set to do dft calculations ? Iam using Gaussian for transition metal calculations for th first time, so i wish to get good response thanks in advance indu kaul IISER-Pune(India) From owner-chemistry@ccl.net Wed May 23 11:04:00 2012 From: "indu kaul indu.chem.mind86 ~~ gmail.com" To: CCL Subject: CCL:G: g03 calculations for molybdenum Message-Id: <-46966-120523072423-32283-YYZYwnxo6fxpKDVP9okNcQ ~ server.ccl.net> X-Original-From: "indu kaul" Date: Wed, 23 May 2012 07:24:22 -0400 Sent to CCL by: "indu kaul" [indu.chem.mind86]|[gmail.com] Hello everyone, I want to do some geometry optimization calculations for molybdenum salts(cage structures) using g03. I have couple of questions in this regard: 1)Can someone suggest me how to introduce pseudopotential to freeze core electrons of Mo ? 2) If someone can help me to suggest some good dft method in gaussian to do these calculations? 3) which is the best basis set to do dft calculations ? Iam using Gaussian for transition metal calculations for th first time, so i wish to get good response thanks in advance indu kaul IISER-Pune(India) From owner-chemistry@ccl.net Wed May 23 11:38:01 2012 From: "Robert Perkins cclnanolab%gmail.com" To: CCL Subject: CCL: Specifying Different Basis Sets in G09 Message-Id: <-46967-120523083800-18161-Xon7r69pDpi2ERfdZnr/yg-x-server.ccl.net> X-Original-From: Robert Perkins Content-Type: multipart/alternative; boundary=bcaec554dbca66fa5204c0b367a6 Date: Wed, 23 May 2012 17:07:53 +0430 MIME-Version: 1.0 Sent to CCL by: Robert Perkins [cclnanolab a gmail.com] --bcaec554dbca66fa5204c0b367a6 Content-Type: text/plain; charset=ISO-8859-1 Hello, How to specify different basis sets for different atoms in g09? I the following code correct? Thanks RP # b3lyp/gen opt 1 0 C 0.82961500 -1.04932500 0.30920000 H 1.28904100 2.08493100 -0.67440500 Ru -3.19122600 -0.04682200 -0.02309400 Ru 0 lanl2dz **** C 0 6-31g **** H 0 6-31g **** N 0 6-31g **** --bcaec554dbca66fa5204c0b367a6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

How to specify different basis sets for different atoms in g0= 9?
I the following code correct?
Thanks
RP


# b3lyp/gen = opt

1 0
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0= .82961500=A0=A0 -1.04932500=A0=A0=A0 0.30920000
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.28904100=A0=A0=A0= 2.08493100=A0=A0 -0.67440500
=A0Ru =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 -3.19122600=A0=A0 -0.04682200=A0=A0 -0.02309400

Ru 0
=A0la= nl2dz
=A0****
=A0C 0
=A06-31g
=A0****
=A0H 0
=A06-31g=A0****
=A0N 0
=A06-31g
=A0****




--bcaec554dbca66fa5204c0b367a6-- From owner-chemistry@ccl.net Wed May 23 12:13:00 2012 From: "Jean Jules FIFEN julesfifen[]gmail.com" To: CCL Subject: CCL: Gauss.V warning Message-Id: <-46968-120523081018-12815-eqcJ2sHGm4cCklCuUNO8iw=-=server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf303f6d58612f5a04c0b30434 Date: Wed, 23 May 2012 13:10:11 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen.:.gmail.com] --20cf303f6d58612f5a04c0b30434 Content-Type: text/plain; charset=ISO-8859-1 There is no matter! This message comes often for linear molecules. Don't forget that gaussview cannot modify your output results. It is a visualization software, although it help building input files. On 23 May 2012 09:47, shamsa alina shamsa.pakistan#%#yahoo.com < owner-chemistry:-:ccl.net> wrote: > > Sent to CCL by: "shamsa alina" [shamsa.pakistan^-^yahoo.com] > hello to all! > My input file is following for a X shape compound , these are > ground state calculations bssed on DFT: > %nprocshared=6 > %mem=6GB > %chk=BDT-4TF-4PP.chk > # opt freq b3lyp/6-31g(d) > calculations have normallu terminated , there is also no negative > frequency but when i open output file in Gaussview, before opening it is > showing me a warning window with this text > > "CConnectionGLOG::Orient_Dipole_Derivative0 > Unable to orient dipole derivatives " OK > > what is it mean ?As job is also normally terminated If I further use this > output file for my further calculations like absorption properties , > would this warning effect my results or not ?> > > -- Jules. --20cf303f6d58612f5a04c0b30434 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
There is no matter!
This message comes often for = linear molecules.
Don't forget that gaussview cannot modify your out= put results. It is a visualization software, although it help building inpu= t files.

On 23 May 2012 09:47, shamsa alina sh= amsa.pakistan#%#yahoo.com <owner-ch= emistry:-:ccl.net> wrote:

Sent to CCL by: "shamsa =A0alina" [shamsa.pakistan^-^yahoo.com]
hello to all!
=A0 =A0 =A0 =A0 =A0 =A0 =A0My input file is following for a X shape compou= nd , these are ground state calculations bssed on DFT:
%nprocshared=3D6
%mem=3D6GB
%chk=3DBDT-4TF-4PP.chk
# opt freq b3lyp/6-31g(d)
=A0calculations have normallu terminated , there is also no negative freque= ncy but when i open output file in Gaussview, before opening =A0it is showi= ng me a warning window with this text

"CConnectionGLOG::Orient_Dipole_Derivative0
=A0Unable to orient dipole derivatives " =A0 =A0OK

what is it mean ?As job is also normally terminated If I further use this = =A0output file for my further calculations like =A0absorption properties , = would this warning effect my results or not ?



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Jules.=

--20cf303f6d58612f5a04c0b30434-- From owner-chemistry@ccl.net Wed May 23 12:49:01 2012 From: "Andrew Yeung andrew.yeung^chem.tamu.edu" To: CCL Subject: CCL: error termination Message-Id: <-46969-120523110036-10311-M3wTSdQeb4nERTqA4i74Pg]![server.ccl.net> X-Original-From: Andrew Yeung Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 23 May 2012 10:00:19 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung::chem.tamu.edu] You can run the optimization and frequency calculations separately. Once the optimization is done, edit the input file by removing the molecule specifications, including title and charge & multiplicity. Apply the keywords geom=allcheck (obtain geometry, title, charge & multiplicity from the checkpoint file) and guess=read (obtain the initial guess for the wavefunction from the checkpoint file). Start the job again, making sure to append the new logfile to the old log file. Or just change the filename and copy the checkpoint file to the new filename. To illustrate: (optimization input file) #p b3lyp 6-31G opt title 0 1 (xyz or Z-matrix) [end of file] (frequency calculation input file) #p b3lyp 6-31G freq geom=allcheck guess=read [end of file] Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 On 2012-05-23 3:21 AM, shamsa alina shamsa.pakistan/./yahoo.com wrote: > Sent to CCL by: "shamsa alina" [shamsa.pakistan:+:yahoo.com] > hi everybody! > [ I am running a simple optimization+Freq. job, for a X shape molecule but it is not normally terminating, its giving an error as following : > > " Erroneous write. Write 331275936 instead of 540503040. > fd = 4 > orig len = 540503040 left = 540503040 > g_write ' > I could not get what does it mean,and what is this no. values where should i substitute it ? same error was present in the Pbs file . > please guide me about this if u know it.] > > Thanks a lot who has given me some better suggestions about the above problem yes may be there is space and memory disk problem, > our system contain 21 cpu total each cpu has a hard disk of 100 Gb and 8 processors of 8 Gb Ram , my caculations are based on DFT (ground state calculations) > If it is not possible to remove something to make enough space can I run my calculation for opt and freq. separately ? would it be helpful to terminate it completely?> > From owner-chemistry@ccl.net Wed May 23 13:23:00 2012 From: "Soren Eustis soreneustis*|*gmail.com" To: CCL Subject: CCL: Specifying Different Basis Sets in G09 Message-Id: <-46970-120523123719-27067-XSdmh3DlMr8UpzK6pPCMzA..server.ccl.net> X-Original-From: Soren Eustis Content-type: multipart/alternative; boundary="B_3420643029_8287404" Date: Wed, 23 May 2012 18:37:05 +0200 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis(a)gmail.com] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3420643029_8287404 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable This basis set definition looks correct, except that you have no nitrogen atoms listed in your input cartesians! This might explain any error you have received. In addition, the charge,multiplicity is in the wrong place and transposed. Be sure to include extra spaces at the end! Try this: # b3lyp/gen opt Robert's Ru-CH Job 0 1 C 0.82961500 -1.04932500 0.30920000 H 1.28904100 2.08493100 -0.67440500 Ru -3.19122600 -0.04682200 -0.02309400 Ru 0 lanl2dz **** C 0=20 6-31g **** H 0=20 6-31g **** =20 Soren Soren N. Eustis, Ph.D. ETH =AD Z=FCrich Environmental Chemistry Group Inst. for Biogeochem. and Pollutant Dynamics Universit=E4tstrasse 16 CHN F33 8092 Z=FCrich SWITZERLAND +41 44 632 93 48 (office) +41 44 632 14 38 (fax) soren-x-env.ethz.ch > From: "Robert Perkins cclnanolab%gmail.com" Reply-To: Ccl Date: Wednesday, May 23, 2012 14:37 To: Soren Eustis Subject: CCL: Specifying Different Basis Sets in G09 > Hello, >=20 > How to specify different basis sets for different atoms in g09? > I the following code correct? > Thanks > RP >=20 >=20 > # b3lyp/gen opt >=20 > 1 0 > C 0.82961500 -1.04932500 0.30920000 > H 1.28904100 2.08493100 -0.67440500 > Ru -3.19122600 -0.04682200 -0.02309400 >=20 > Ru 0 > lanl2dz > **** > C 0=20 > 6-31g > **** > H 0=20 > 6-31g > **** > N 0=20 > 6-31g > **** >=20 >=20 >=20 >=20 --B_3420643029_8287404 Content-type: text/html; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable
This basis set defi= nition looks correct, except that you have no nitrogen atoms listed in your = input cartesians!  This might explain any error you have received. In a= ddition, the charge,multiplicity is in the wrong place and transposed.  = ;Be sure to include extra spaces at the end!  Try this:

<= /div>

# b3lyp/gen opt

Robert's Ru-CH Job
0 1
 C         &nb= sp;        0.82961500   -1.0493= 2500    0.30920000
 H     &n= bsp;            1.289= 04100    2.08493100   -0.67440500
 Ru  = ;            &nb= sp; -3.19122600   -0.04682200   -0.02309400

Ru 0<= br> lanl2dz
 ****
 C 0 
 6-31g
 **= **
 H 0 
 6-31g
 ****
 

<= /div>

Soren


=

Soren N. Eustis, Ph.D. ETH – Z=FCrich
Environmental Chemistry Group
Inst. for Biogeochem. and = Pollutant Dynamics
<= span style=3D"font-size:11pt"> Universit=E4tstrasse 16
CHN F33
8092 Z=FCrich
= SWITZERLAND

+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)

soren-x-env.ethz.ch=

From: "Robert Perkins cclnanolab%gmail.com" <owner-chemistry-x-ccl.net>
Reply-To: Ccl <chemistry-x-ccl.net>
Date: Wednesday, May 23, 2012 14:37
To: Soren Eustis <soreneustis-x-gmai= l.com>
Subject: CCL: Specif= ying Different Basis Sets in G09

Hello,

How to specify different basis set= s for different atoms in g09?
I the following code correct?
Thanks
= RP


# b3lyp/gen opt

1 0
 C    &= nbsp;            = ; 0.82961500   -1.04932500    0.30920000
 H           &n= bsp;      1.28904100    2.08493100&n= bsp;  -0.67440500
 Ru        = ;        -3.19122600   -0.04682= 200   -0.02309400

Ru 0
 lanl2dz
 ****
&n= bsp;C 0
 6-31g
 ****
 H 0
 6-31g
 = ****
 N 0
 6-31g
 ****




 --B_3420643029_8287404-- From owner-chemistry@ccl.net Wed May 23 13:58:00 2012 From: "Carlos Andres Jimenez qcarlos04 . gmail.com" To: CCL Subject: CCL:G: input file to give pseudopotential for transition metal Message-Id: <-46971-120523124509-2540-VJMCIiEIIQNGJ9jWhkCi4g],[server.ccl.net> X-Original-From: Carlos Andres Jimenez Content-Type: multipart/alternative; boundary=bcaec5016301471cba04c0b6db68 Date: Wed, 23 May 2012 11:45:02 -0500 MIME-Version: 1.0 Sent to CCL by: Carlos Andres Jimenez [qcarlos04_-_gmail.com] --bcaec5016301471cba04c0b6db68 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear indu kaul Putting pseudopotential in gaussian input file could be as follow: keep a free line at the end of the cartesian coordinates, then write this (with LANL2DZ pseudopotential as an example): Mo 0 lanl2dz **** Mo 0 lanl2dz The first of them are for core electrons and the second is for external electrons (space between them are needed). You can use other pseudopotentials too, like Stuttgart=B4s. On the other hand, a DFT functional which could work is B3LYP. I=B4ve seen works which use that hybrid functional for metals like nickel and iron, but it=B4s better that you verify this in literature. However, B3LYP is a good functional to be taken as an initial point. About basis set, Dunning=B4s could give good results. Kind regards, Carlos Jimenez Universidad de Antioquia, Colombia --=20 Carlos Andr=E9s Jim=E9nez --bcaec5016301471cba04c0b6db68 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear indu kaul

Putting pseudopotential in gaussian input file c= ould be as follow: keep a free line at the end of the cartesian coordinates= , then write this (with LANL2DZ pseudopotential as an example):


Mo 0
lanl2dz
****

Mo 0
lanl2dz

The first of t= hem are for core electrons and the second is for external electrons (space = between them are needed). You can use other pseudopotentials too, like Stut= tgart=B4s.

On the other hand, a DFT functional which could work is B3LYP. I=B4ve s= een works which use that hybrid functional for metals like nickel and iron,= but it=B4s better that you verify this in literature. However, B3LYP is a = good functional to be taken as an initial point.
About basis set, Dunning=B4s could give good results.

Kind regards,<= br>
Carlos Jimenez
Universidad de Antioquia, Colombia


--
Carlos Andr=E9s Jim=E9nez
--bcaec5016301471cba04c0b6db68-- From owner-chemistry@ccl.net Wed May 23 14:34:00 2012 From: "Tapas Kar tapas.kar(_)usu.edu" To: CCL Subject: CCL: Specifying Different Basis Sets in G09 Message-Id: <-46972-120523125605-13876-e+yT/sVbQ3f5Rc8jc6k6eg]=[server.ccl.net> X-Original-From: Tapas Kar Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_ACE92244E11AF041B3028F75DA7B54E34A41EB59mb01aggiesusued_" Date: Wed, 23 May 2012 16:55:54 +0000 MIME-Version: 1.0 Sent to CCL by: Tapas Kar [tapas.kar(!)usu.edu] --_000_ACE92244E11AF041B3028F75DA7B54E34A41EB59mb01aggiesusued_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable That's correct, but you have to use Pseudo=3Dread # b3lyp/gen opt Pseudo=3Dread Ru 0 lanl2dz **** C 0 6-31g **** H 0 6-31g **** N 0 6-31g **** (blank line, and no **** at end, this is for pseudo potential of Ru) Ru 0 lanl2dz > From: owner-chemistry+tapas.kar=3D=3Dusu.edu|a|ccl.net [mailto:owner-chemistr= y+tapas.kar=3D=3Dusu.edu|a|ccl.net] On Behalf Of Robert Perkins cclnanolab%gm= ail.com Sent: Wednesday, May 23, 2012 6:38 AM To: Tapas Kar Subject: CCL: Specifying Different Basis Sets in G09 Hello, How to specify different basis sets for different atoms in g09? I the following code correct? Thanks RP # b3lyp/gen opt 1 0 C 0.82961500 -1.04932500 0.30920000 H 1.28904100 2.08493100 -0.67440500 Ru -3.19122600 -0.04682200 -0.02309400 Ru 0 lanl2dz **** C 0 6-31g **** H 0 6-31g **** N 0 6-31g **** --_000_ACE92244E11AF041B3028F75DA7B54E34A41EB59mb01aggiesusued_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

 

That’s correct, but you have to u= se Pseudo=3Dread

 

# b3lyp/gen opt Pseudo=3Dread

 

Ru 0
 lanl2dz
 ****
 C 0
 6-31g
 ****
 H 0
 6-31g
 ****
 N 0
 6-31g
 ****
(blank line, and no **** at end, this is for pseudo potential of Ru)

Ru 0
 lanl2dz

 

 



 

From: owner-ch= emistry+tapas.kar=3D=3Dusu.edu|a|ccl.net [mailto:owner-chemistry+tapa= s.kar=3D=3Dusu.edu|a|ccl.net] On Behalf Of Robert Perkins cclnanolab%gmail.com
Sent: Wednesday, May 23, 2012 6:38 AM
To: Tapas Kar
Subject: CCL: Specifying Different Basis Sets in G09

 

Hello,

How to specify different basis sets for different atoms in g09?
I the following code correct?
Thanks
RP


# b3lyp/gen opt

1 0
 C           &n= bsp;      0.82961500   -1.04932500 =    0.30920000
 H           &n= bsp;      1.28904100    2.08493100&= nbsp;  -0.67440500
 Ru            =     -3.19122600   -0.04682200   -0.02309= 400

Ru 0
 lanl2dz
 ****
 C 0
 6-31g
 ****
 H 0
 6-31g
 ****
 N 0
 6-31g
 ****



--_000_ACE92244E11AF041B3028F75DA7B54E34A41EB59mb01aggiesusued_-- From owner-chemistry@ccl.net Wed May 23 15:08:00 2012 From: "Bradley Welch bwelch5|a|slu.edu" To: CCL Subject: CCL:G: Specifying Different Basis Sets in G09 Message-Id: <-46973-120523125808-15868-1/MK9Bzqoyb/7MwU6CsAjw-,-server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=f46d04448163abc01e04c0b70900 Date: Wed, 23 May 2012 11:58:00 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5[#]slu.edu] --f46d04448163abc01e04c0b70900 Content-Type: text/plain; charset=ISO-8859-1 First you'll want to pseudo=read to your op section. This is how you should do your basis set specification C 0 6-31g **** H 0 6-31g **** N 0 6-31g **** Ru 0 lanl2dz **** space Ru 0 lanl2dz That last line declares the ECP and tells gaussian to use it for Ru. Bradley Welch Saint Louis University On Wed, May 23, 2012 at 7:37 AM, Robert Perkins cclnanolab%gmail.com < owner-chemistry\a/ccl.net> wrote: > Hello, > > How to specify different basis sets for different atoms in g09? > I the following code correct? > Thanks > RP > > > # b3lyp/gen opt > > 1 0 > C 0.82961500 -1.04932500 0.30920000 > H 1.28904100 2.08493100 -0.67440500 > Ru -3.19122600 -0.04682200 -0.02309400 > > Ru 0 > lanl2dz > **** > C 0 > 6-31g > **** > H 0 > 6-31g > **** > N 0 > 6-31g > **** > > > > > --f46d04448163abc01e04c0b70900 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable First you'll want to pseudo=3Dread to your op section. This is how you = should do your basis set specification

=A0C 0
=A06-31g
=A0**= **
=A0H 0
=A06-31g
=A0****
=A0N 0
=A06-31g
=A0****
=A0Ru 0
=A0lanl2dz
=A0****
space
=A0Ru 0=
=A0lanl2dz

That last line declares the ECP and tells gaussian to use= it for Ru.

Bradley Welch
Saint Louis University

On Wed, May 23, 2012 at 7:37 AM, Robert Perkins cclnano= lab%gmail.com <owner-chemistry\a/ccl.= net> wrote:
Hello,

How to specify different basis= sets for different atoms in g09?
I the following code correct?
Thank= s
RP


# b3lyp/gen opt

1 0
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 0.82961500=A0=A0 -1.04932500=A0=A0=A0 0.30920000 =A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.28904100=A0=A0=A0= 2.08493100=A0=A0 -0.67440500
=A0Ru =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 -3.19122600=A0=A0 -0.04682200=A0=A0 -0.02309400

Ru 0
=A0la= nl2dz
=A0****
=A0C 0
=A06-31g
=A0****
=A0H 0
=A06-31g=A0****
=A0N 0
=A06-31g
=A0****





--f46d04448163abc01e04c0b70900-- From owner-chemistry@ccl.net Wed May 23 15:43:00 2012 From: "partha kundu partha1kundu,+,gmail.com" To: CCL Subject: CCL: Specifying Different Basis Sets in G09 Message-Id: <-46974-120523124834-5692-bQVNL7jnqiiDfdA/hUKhvg\a/server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=f46d0444e881812a5d04c0b6e7ef Date: Wed, 23 May 2012 22:17:45 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu^_^gmail.com] --f46d0444e881812a5d04c0b6e7ef Content-Type: text/plain; charset=ISO-8859-1 You have to write C H N 0(zero) 6-31G **** Ru 0 Lanl2dz **** (space) Ru 0 Lanl2dz (space here) Also include pseudo=read in the begining. Hope this helps. Partha On Wed, May 23, 2012 at 6:07 PM, Robert Perkins cclnanolab%gmail.com < owner-chemistry*|*ccl.net> wrote: > Hello, > > How to specify different basis sets for different atoms in g09? > I the following code correct? > Thanks > RP > > > # b3lyp/gen opt > > 1 0 > C 0.82961500 -1.04932500 0.30920000 > H 1.28904100 2.08493100 -0.67440500 > Ru -3.19122600 -0.04682200 -0.02309400 > > Ru 0 > lanl2dz > **** > C 0 > 6-31g > **** > H 0 > 6-31g > **** > N 0 > 6-31g > **** > > > > > --f46d0444e881812a5d04c0b6e7ef Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
You have to write
C H N 0(zero)
6-31G
**= **
Ru 0
Lanl2dz
****
(space)
<= div>Ru 0
Lanl2dz
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (space = here)
Also include pseudo=3Dread in the begining.
=A0
Hope this helps.

Partha=A0 <= br>
On Wed, May 23, 2012 at 6:07 PM, Ro= bert Perkins cclnanolab%gmail.com <= owner-chemistry*|*ccl.net> wrote:
Hello,

How to specify different basis sets for diff= erent atoms in g09?
I the following code correct?
Thanks
RP


# b3lyp/gen opt
1 0
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.82961= 500=A0=A0 -1.04932500=A0=A0=A0 0.30920000
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.28904100=A0=A0=A0= 2.08493100=A0=A0 -0.67440500
=A0Ru =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 -3.19122600=A0=A0 -0.04682200=A0=A0 -0.02309400

Ru 0
=A0la= nl2dz
=A0****
=A0C 0
=A06-31g
=A0****
=A0H 0
=A06-31g=A0****
=A0N 0
=A06-31g
=A0****





--f46d0444e881812a5d04c0b6e7ef-- From owner-chemistry@ccl.net Wed May 23 16:19:00 2012 From: "Andrew Yeung andrew.yeung,chem.tamu.edu" To: CCL Subject: CCL:G: Specifying Different Basis Sets in G09 Message-Id: <-46975-120523122314-13935-FW+Ji33PbD/AVhBPuWJjvg\a/server.ccl.net> X-Original-From: Andrew Yeung Content-Type: multipart/alternative; boundary="------------000205050407060507020708" Date: Wed, 23 May 2012 11:22:56 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung===chem.tamu.edu] This is a multi-part message in MIME format. --------------000205050407060507020708 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit The following links should be helpful: * http://www.gaussian.com/g_tech/g_ur/m_input.htm * http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm * http://www.gaussian.com/g_tech/g_ur/k_pseudo.htm After specifying the basis sets, you have to specify the ECP. Ru 0 lanl2dz **** C 0 6-31g **** H 0 6-31g **** N 0 6-31g **** Ru 0 lanl2dz Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 On 2012-05-23 7:37 AM, Robert Perkins cclnanolab%gmail.com wrote: > Hello, > > How to specify different basis sets for different atoms in g09? > I the following code correct? > Thanks > RP > > > # b3lyp/gen opt > > 1 0 > C 0.82961500 -1.04932500 0.30920000 > H 1.28904100 2.08493100 -0.67440500 > Ru -3.19122600 -0.04682200 -0.02309400 > > Ru 0 > lanl2dz > **** > C 0 > 6-31g > **** > H 0 > 6-31g > **** > N 0 > 6-31g > **** > > > > --------------000205050407060507020708 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit The following links should be helpful:
After specifying the basis sets, you have to specify the ECP.

Ru 0
 lanl2dz
 ****
 C 0
 6-31g
 ****
 H 0
 6-31g
 ****
 N 0
 6-31g
 ****

Ru 0
 lanl2dz


Andrew Yeung
Donald J. Darensbourg Research Group
Department of Chemistry, Texas A&M University
3255 TAMU
College Station, TX 77843-3255

Tel: 979 845 4837

On 2012-05-23 7:37 AM, Robert Perkins cclnanolab%gmail.com wrote:
Hello,

How to specify different basis sets for different atoms in g09?
I the following code correct?
Thanks
RP


# b3lyp/gen opt

1 0
 C                  0.82961500   -1.04932500    0.30920000
 H                  1.28904100    2.08493100   -0.67440500
 Ru                -3.19122600   -0.04682200   -0.02309400

Ru 0
 lanl2dz
 ****
 C 0
 6-31g
 ****
 H 0
 6-31g
 ****
 N 0
 6-31g
 ****




--------------000205050407060507020708--