From owner-chemistry@ccl.net Wed Nov 28 00:21:01 2012 From: "Ashley Chen huijia_15+*+yahoo.com" To: CCL Subject: CCL: increasing Nsteps for qst3 jobs Message-Id: <-47934-121127234728-10954-sXWv6zCFLUbBRLDabqUdVw=server.ccl.net> X-Original-From: "Ashley Chen" Date: Tue, 27 Nov 2012 23:47:27 -0500 Sent to CCL by: "Ashley Chen" [huijia_15(-)yahoo.com] Thank you for all your help!!!! I have edited my command and hope it works! Regards, Ashley Sent to CCL by: zvitnik [zvitnik,chem.bg.ac.rs] Dear Ashley, Opt=NRScale is a command which will scale beck number of optimization step when they exceeds the maximum number of steps. Do not use it with Restart command they would not work together. Try something like this: #p opt=(QST3,CalcAll,ModRedundant,NRScale) b3lyp nosymm aug-cc-pvtz scf= (tight,MaxCycles=1000) On 2012-11-27 10:30, RAMESH KUMAR CH rameshchitumalla:+:gmail.com wrote: > Sent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com] > Dear Ashley, > > Did you try scf=maxcycle=NNN (NNN a number greater than 100). > > > >> "Ashley Chen huijia_15(0)yahoo.com" wrote: >> >> Sent to CCL by: "Ashley Chen" [huijia_15^_^yahoo.com] >> Dear CCL members, >> >> I am doing some opt=qst3 jobs for in g09 and the optimization takes some time >> and stop after 100 steps. I have used the RESTART keyword but still get an >> error. Is there a way I can get around this? >> >> Optimization stopped. >> -- Number of steps exceeded, NStep= 100 >> -- Flag reset to prevent archiving. >> >> This is the option I am using for my opt jobs: >> #p opt=(QST3,CalcFC,MaxCycles=1000,modredundant,restart) b3lyp nosymm aug- cc- >> pvtz scf=tight >> >> Thanks in advance! >> >> Regards, >> Ashley From owner-chemistry@ccl.net Wed Nov 28 02:26:00 2012 From: "luca bertini luca.bertini(0)unimib.it" To: CCL Subject: CCL:G: Excited state geometry optimization Message-Id: <-47935-121128022455-27807-c2sqHY18CXdcLDgThnYs2w_-_server.ccl.net> X-Original-From: "luca bertini" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8; format="flowed" Date: Wed, 28 Nov 2012 08:24:47 +0100 MIME-Version: 1.0 Sent to CCL by: "luca bertini" [luca.bertini,+,unimib.it] Hi there, you should use TD-DFT geometry optimization, it is now possible to compute analytic gradient. Give a look on the G09 manual for the keyword TD. For the first excited state, it is possible to converge a TD-DFT geom. optimization, you might have some problems if aufbau principle violation occurs (the ground state PES cross the excited state PES). Luca On Tue, 27 Nov 2012 23:13:39 -0500  "Adam Langlois Adam.Langlois~~USherbrooke.ca" wrote: > > Sent to CCL by: "Adam  Langlois" >[Adam.Langlois[*]USherbrooke.ca] > I am looking for a way to do a geometry optimisation of >the first singlet > excited state of a molecule.  I would like to do this by >a DFT method using > Gaussian 09. > > Is it possible to obtain a geometry optimised structure >of an excited state? > > Is so how do I go about carrying out this type of >calculations? > > Any help would be appreciated > > > Adam > Adam.Langlois::USherbrooke.ca > > > > -= This is automatically added to each message by the >mailing script =- > To recover the email address of the author of the >message, please change > the strange characters on the top line to the ]=[ sign. >You can also>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > E-mail to administrators: CHEMISTRY-REQUEST]=[ccl.net or >use >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml> Conferences: >http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: >http://www.ccl.net/chemistry/searchccl/index.shtml>      http://www.ccl.net/spammers.txt > > RTFI: >http://www.ccl.net/chemistry/aboutccl/instructions/ > > From owner-chemistry@ccl.net Wed Nov 28 03:01:00 2012 From: "luca bertini luca.bertini^^unimib.it" To: CCL Subject: CCL: geometry optimization of transition state for photodissociation Message-Id: <-47936-121128023341-25010-VDZzTojmaUSjWlO/7lle6A_._server.ccl.net> X-Original-From: "luca bertini" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8; format="flowed" Date: Wed, 28 Nov 2012 08:33:32 +0100 MIME-Version: 1.0 Sent to CCL by: "luca bertini" [luca.bertini ~~ unimib.it] you mean to follow a dissociation minimum energy path along an excited state PES? If this is the case, you could start to follow this path on the excited PES using the ground state geometries for the same path on the ground state PES (give a look to the papers by Head-Gordon, JPCB, 2003). Unfortunally TDDFT second derivarived are not avaiable, and therefore one can only search this TS using alternative strategies. Luca On Tue, 27 Nov 2012 20:56:46 -0500  "Patrick Pang skpang%x%ctimail.com" wrote: > > Sent to CCL by: "Patrick  Pang" [skpang###ctimail.com] > Dear all, > > Have you an idea about creating a good starting geometry >for geometry optimization of transition state for >photodissociation? > > Regards, > > Patrick > > > > -= This is automatically added to each message by the >mailing script =- > To recover the email address of the author of the >message, please change > the strange characters on the top line to the {} sign. >You can also>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or >use >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml> Conferences: >http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: >http://www.ccl.net/chemistry/searchccl/index.shtml>      http://www.ccl.net/spammers.txt > > RTFI: >http://www.ccl.net/chemistry/aboutccl/instructions/ > > From owner-chemistry@ccl.net Wed Nov 28 03:36:00 2012 From: "Andras Borosy andras.borosy#%#givaudan.com" To: CCL Subject: CCL: Uncertainties of TS barrier computations? Message-Id: <-47937-121128025758-29934-9Z4XJz+NHVX6rQuq/JIHiw|-|server.ccl.net> X-Original-From: Andras Borosy Content-Type: multipart/alternative; boundary="=_alternative 002BBB61C1257AC4_=" Date: Wed, 28 Nov 2012 08:57:50 +0100 MIME-Version: 1.0 Sent to CCL by: Andras Borosy [andras.borosy---givaudan.com] This is a multipart message in MIME format. --=_alternative 002BBB61C1257AC4_= Content-Type: text/plain; charset="US-ASCII" Dear Colleagues, Might you suggest me literature where I can find estimations of the uncertainties of TS barrier computations? Let assume that I wish to decide which TS is more probable based on the values of their activation energy barriers. I want to know how much energy difference is significant. Many thanks, Andras Borosy --=_alternative 002BBB61C1257AC4_= Content-Type: text/html; charset="US-ASCII" Dear Colleagues,

Might you suggest me literature where I can find estimations of the uncertainties of TS barrier computations? Let assume that I wish to decide which TS is more probable based on the values of their activation energy barriers. I want to know how much energy difference is significant.

Many thanks,

Andras Borosy


--=_alternative 002BBB61C1257AC4_=-- From owner-chemistry@ccl.net Wed Nov 28 09:16:00 2012 From: "Mark Mackey Mark..cresset-group.com" To: CCL Subject: CCL: topic Message-Id: <-47938-121128091453-24945-jlsBqsrksjwoQqzdwmEt4Q(~)server.ccl.net> X-Original-From: "Mark Mackey" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 28 Nov 2012 14:07:39 -0000 MIME-Version: 1.0 Sent to CCL by: "Mark Mackey" [Mark!A!cresset-group.com] There is a fair bit of literature out there on predicting pKa values, but most of it comes down to either (a) great big ab initio calculations that can be more-or-less accurate but are fast too slow for practical use in a drug discovery context, or (b) heuristic/rule-based algorithms, the decent ones of which are all proprietary (see Manchester et al JCIM 2010, 50, 565-571). Tautomerisation is an even harder problem - there's a nice intro by Roger Sayle in "So you think you understand tautomerism?", JCAMD, 2010, 24, p485-496. The rest of that issue of JCAMD is also on tautomerism, but Sayle's article does a nice job at explaining why most peoples' preferred-tautomer rules are wrong. You can calculate tautomer equilibrium constants from the difference between the pKa values, but since the top pKa prediction methods seem to have RMSE values of 0.75 to 1, the tautomer equilibrium constants are going to have even larger errors. Mark. -- Dr Mark Mackey Chief Scientific Officer Cresset Group -----Original Message----- > From: owner-chemistry+mark==cresset-bmd.com.:.ccl.net [mailto:owner-chemistry+mark==cresset-bmd.com.:.ccl.net] On Behalf Of Joseph Leonard jleonard42++gmail.com Sent: 26 November 2012 15:39 To: Mark Mackey Subject: CCL: topic Sent to CCL by: Joseph Leonard [jleonard42#,#gmail.com] Two related projects that would help in my work would be to understand where protonation occurs in drug-like molecules and how tautomer forms can be evaluated/scored for such molecules. While I have not followed the literature base closely on this, I think much of this has been handled via rules or models build from small, possibly mono-functional molecules. Robust, relatively quick methods would be a win... Joe On Mon, Nov 26, 2012 at 9:38 AM, quantum chem qchem66a/gmail.com wrote: > > Sent to CCL by: "quantum chem" [qchem66%%gmail.com] Dear Members, > I am looking for a new research topic for writing a research project on the theoretical studies of atomic clusters/biomolecules/peptides etc employing ab intio methods.I shall appreciate if some of you could suggest me some new/potential topics of research. > best > qc> > -- Be productive, be fantastically clever when necessary, speak truth to power, hit your dates and don't ship crap. -- Randshttp://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 Nov 28 09:51:00 2012 From: "Wun-Fan Li limurphy1985 : gmail.com" To: CCL Subject: CCL:G: Can Gaussian calculate frequency with PBC? Message-Id: <-47939-121128025334-28046-E1vZ0qvwVvX1WHhJzSNN1g(a)server.ccl.net> X-Original-From: "Wun-Fan Li" Date: Wed, 28 Nov 2012 02:53:33 -0500 Sent to CCL by: "Wun-Fan Li" [limurphy1985^gmail.com] Dear CCLers, I would like to ask if Gaussian can calculate frequency under periodic boundary condition? Your fast replies are much appreciated! Sincerely, Wun-Fan limurphy1985 ~~ gmail.com From owner-chemistry@ccl.net Wed Nov 28 10:26:00 2012 From: "sobereva sobjubao]_[yahoo.com.cn" To: CCL Subject: CCL: electron density difference map Message-Id: <-47940-121128042534-32032-bgj50NKoteMqZ8yukoU1Tg]=[server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="-1348685567-1711333289-1354094701=:93508" Date: Wed, 28 Nov 2012 17:25:01 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao-x-yahoo.com.cn] ---1348685567-1711333289-1354094701=:93508 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Mehdi, =A0 I strongly suggest you use Multiwfn program to derive and analyze the elect= ron density difference (EDD), which is very convenient, especially if you w= ant to obtain an exact and pretty curve map or plane map of EDD. The progra= m can be freely obtained at multiwfn.codeplex.com, an example in section 4.= 5.5 of the manual detailedly described how to do this. =A0 Moreover, Multiwfn features a charge-transfer analysis module based on the = method proposed in J. Chem. Theory Comput., 7, 2498, see section 3.100.10 o= f the manual for detail and section 4.100.4 for example. Although the metho= d was originally proposed for analyzing CT during electron excitation, in m= y opinion it is also quite useful for analyzing CT between monomers during = formation of complex. =A0 Best wishes, =A0 Tian Lu --- On Tue, 11/27/12, Mehdi Esrafili m_esrafili:_:yahoo.com wrote: > From: Mehdi Esrafili m_esrafili:_:yahoo.com Subject: CCL: electron density difference map To: "Lu, Tian " Date: Tuesday, November 27, 2012, 11:06 PM Dear CCL users; How I can map electron density difference for AB dimer in order to calculat= e charge transfer between A and B fragments. From literature, I know that s= uch an electron density difference is given by rho(AB)-rho(A)-rho(B) where rho is referred to electron density.=20 What program(s) I can use for such analysis? Thank you very much for your attention, in advance. Best regards Mehdi =A0 =A0 ---------------------------------------------------------------------------= ---------------------------------------------------=A0=A0 `The man who makes no mistakes does not usually make anything.' =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900) ---------------------------------------------------------------------------= ---------------------------------------------------=20 Mehdi D. Esrafili, Ph.D. Assistant Professor of Physical Chemistry=A0 Current address:=A0Department of Chemistry,=20 Faculty of Basic Sciences,University of Maragheh, Iran.=20 E-mail 1: m_esrafili_._yahoo.com=20 E-mail 2: esrafili_._maragheh.ac.ir ---------------------------------------------------------------------------= ---------------------------------------------------=20 > From: RAMESH KUMAR CH rameshchitumalla:+:gmail.com To: "Esrafili, Mehdi D " =20 Sent: Tuesday, November 27, 2012 1:00 PM Subject: CCL: increasing Nsteps for qst3 jobs Sent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com] Dear Ashley,=20 Did you try scf=3Dmaxcycle=3DNNN (NNN a number greater than 100). > "Ashley Chen huijia_15(0)yahoo.com"=A0 wrote: >=20 > Sent to CCL by: "Ashley=A0 Chen" [huijia_15^_^yahoo.com] > Dear CCL members,=20 >=20 > I am doing some opt=3Dqst3 jobs for in g09 and the optimization takes som= e time=20 > and stop after 100 steps. I have used the RESTART keyword but still get a= n=20 > error. Is there a way I can get around this?=20 >=20 >=A0 Optimization stopped. >=A0 =A0 -- Number of steps exceeded,=A0 NStep=3D 100 >=A0 =A0 -- Flag reset to prevent archiving. >=20 > This is the option I am using for my opt jobs:=20 > #p opt=3D(QST3,CalcFC,MaxCycles=3D1000,modredundant,restart) b3lyp nosymm= aug-cc- > pvtz scf=3Dtight >=20 > Thanks in advance!=20 >=20 > Regards,=20 > Ashley >=20 > -=3D This is automatically added to each message by the mailing script =3D-the strange characters on the top line to the _._ sign. You can alsoE-mail to subscribers: CHEMISTRY_._ccl.net or use: =A0 =A0 =A0 E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use =A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0---1348685567-1711333289-1354094701=:93508 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Mehdi,
 
I strongly suggest you use Multiwfn program to derive and analyze the = electron density difference (EDD), which is very convenient, especially if = you want to obtain an exact and pretty curve map or plane map of EDD. The p= rogram can be freely obtained at multiwfn.codeplex.com, an example in secti= on 4.5.5 of the manual detailedly described how to do this.
 
Moreover, Multiwfn features a charge-transfer analysis module based on= the method proposed in J. Chem. Theory Comput., 7, 2498, see section 3.100= .10 of the manual for detail and section 4.100.4 for example. Although the = method was originally proposed for analyzing CT during electron excitation,= in my opinion it is also quite useful for analyzing CT between monomers du= ring formation of complex.
 
Best wishes,
 
Tian Lu

--- On Tue, 11/27/12, Mehdi Esrafili m_esrafili:_:ya= hoo.com <owner-chemistry(-)ccl.net> wrote:

From: Mehdi Esrafili m_esrafili:_:yahoo.com <o= wner-chemistry(-)ccl.net>
Subject: CCL: electron density difference map=
To: "Lu, Tian " <sobjubao(-)yahoo.com.cn>
Date: Tuesday,= November 27, 2012, 11:06 PM

Dear CCL users;
How I can map electron density difference for AB dimer in orde= r to calculate charge transfer between A and B fragments. From literature, = I know that such an electron density difference is given by
rho(AB)-rho(A)-rho(B)
where rho is referred to electron density.
What program(s) I can use for such analysis?
Thank you very much for your attention, in advance.
Best regards
Mehdi
 
 
------= ---------------------------------------------------------------------------= ---------------------------------------------  
`The m= an who makes no mistakes does not usually make anything.'
 =             &nb= sp;            =         Edward John Phelps (1822-1900)
------= ---------------------------------------------------------------------------= ---------------------------------------------
Mehdi D. Esrafili, Ph.D.<= /FONT>
Assist= ant Professor of Physical Chemistry 
Current address: D= epartment of Chemistry,
Facult= y of Basic Sciences,University of
Maragh= eh, Iran.
------------------------------= ---------------------------------------------------------------------------= ---------------------

From: RAMESH KUMAR CH rames= hchitumalla:+:gmail.com <owner-chemistry_._ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili_.= _yahoo.com>
Sent: Tu= esday, November 27, 2012 1:00 PM
Su= bject: CCL: increasing Nsteps for qst3 jobs

=
Sent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com]
Dea= r Ashley,

Did you try scf=3Dmaxcycle=3DNNN (NNN a number greater th= an 100).



> "Ashley Chen huijia_15(0)yahoo.com"  wrote:
>=
> Sent to CCL by: "Ashley  Chen" [huijia_15^_^yahoo.com]
&g= t; Dear CCL members,
>
> I am doing some opt=3Dqst3 jobs for = in g09 and the optimization takes some time
> and stop after 100 ste= ps. I have used the RESTART keyword but still get an
> error. Is there a way I= can get around this?
>
>  Optimization stopped.
>=     -- Number of steps exceeded,  NStep=3D 100
> =   -- Flag reset to prevent archiving.
>
> This is the op= tion I am using for my opt jobs:
> #p opt=3D(QST3,CalcFC,MaxCycles= =3D1000,modredundant,restart) b3lyp nosymm aug-cc-
> pvtz scf=3Dtight=
>
> Thanks in advance!
>
> Regards,
> As= hley
>
>



-=3D This is automatically added to ea= ch message by the mailing script =3D-
To recover the email address of th= e author of the message, please change
the strange characters on the top= line to the _._ sign. You can also
look up the X-Original-From: line in= the mail header.

E-mail to subscribers: CHEMISTRY_._ccl.net or use:
=      

E-mail to administrators: CHEMIS= TRY-REQUEST_._ccl.net or use
      ht= tp://www.ccl.net/cgi-bin/ccl/send_ccl_message

    &nbs= p;

Con= ferences: http://server.ccl.net/chemistry/announcements/conferences/

     

RTFI: http://www.ccl.net/chemistry/aboutcc= l/instructions/




---1348685567-1711333289-1354094701=:93508-- From owner-chemistry@ccl.net Wed Nov 28 11:01:00 2012 From: "Patrik Rydberg pry-,-sund.ku.dk" To: CCL Subject: CCL: Uncertainties of TS barrier computations? Message-Id: <-47941-121128045408-12724-p85mjlaaDXVpalte51sliQ=-=server.ccl.net> X-Original-From: Patrik Rydberg Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_438036579A66224892B59A56CEB2E72466EA5711P2KITMBX04WC02u_" Date: Wed, 28 Nov 2012 09:53:51 +0000 MIME-Version: 1.0 Sent to CCL by: Patrik Rydberg [pry-$-sund.ku.dk] --_000_438036579A66224892B59A56CEB2E72466EA5711P2KITMBX04WC02u_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Andras, That will depend on the types of reaction mechanisms, and what type of meth= od that is used. Often relative energies for different compounds of the sam= e mechanism can be well predicted by DFT calculations (within 1 kcal/mol if= you are lucky), whereas comparisons of different mechanisms is harder and = might require more accurate methods, and the error is often larger. Prefera= bly I would test different methods against some reference data if I could, = but I know that often that cannot be done. Please supply a little more details about your setup if you want more advic= e. Best regards, Patrik Rydberg -------------------------------------------------------------------------- Patrik Rydberg, Associate Professor, Ph.D. Biostructural Research Group Department of Drug Design and Pharmacology Faculty of Health and Medical Sciences University of Copenhagen DK-2100 Copenhagen http://www.farma.ku.dk/index.php/Patrik-Rydberg/5304/0/ > From: owner-chemistry+pry=3D=3Dfarma.ku.dk/a\ccl.net [mailto:owner-chemistry+= pry=3D=3Dfarma.ku.dk/a\ccl.net] On Behalf Of Andras Borosy andras.borosy#%#gi= vaudan.com Sent: 28. november 2012 08:58 To: Patrik Rydberg Subject: CCL: Uncertainties of TS barrier computations? Dear Colleagues, Might you suggest me literature where I can find estimations of the uncerta= inties of TS barrier computations? Let assume that I wish to decide which T= S is more probable based on the values of their activation energy barriers.= I want to know how much energy difference is significant. Many thanks, Andras Borosy --_000_438036579A66224892B59A56CEB2E72466EA5711P2KITMBX04WC02u_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Andras,

 <= /p>

That will = depend on the types of reaction mechanisms, and what type of method that is= used. Often relative energies for different compounds of the same mechanism can be well predicted by DFT calculations (within 1 kca= l/mol if you are lucky), whereas comparisons of different mechanisms is har= der and might require more accurate methods, and the error is often larger.= Preferably I would test different methods against some reference data if I could, but I know that often that= cannot be done.

 = ;

Please sup= ply a little more details about your setup if you want more advice.

 = ;

Best regar= ds,

Patrik Ryd= berg

 = ;

----------------------------------------------------------= ----------------

Patrik Rydberg, Associate Professor, Ph.D.

 

Biostructural Research Group

Department of Drug Design and Pharmacology

Faculty of Health and Medical Sciences<= /p>

University of Copenhagen

DK-2100 Copenhagen

 

http://www.farma.ku.dk/index.php/Patri= k-Rydberg/5304/0/

 = ;

From: owner-chemistry+pry=3D=3Dfarma.ku.dk/a\ccl.net [mai= lto:owner-chemistry+pry=3D=3Dfarma.ku.dk/a\ccl.net] On Behalf Of Andras Borosy andras.borosy#%#givaudan.com
Sent: 28. november 2012 08:58
To: Patrik Rydberg
Subject: CCL: Uncertainties of TS barrier computations?

 

Dear Colle= agues,

Might you suggest me literature where I can find estimations of = the uncertainties of TS barrier computations? Let assume that I wish to dec= ide which TS is more probable based on the values of their activation energy barriers. I want to know how much energy difference is s= ignificant.

Many thanks,

Andras Borosy


= --_000_438036579A66224892B59A56CEB2E72466EA5711P2KITMBX04WC02u_-- From owner-chemistry@ccl.net Wed Nov 28 11:35:00 2012 From: "Andrew Yeung andrew.yeung:chem.tamu.edu" To: CCL Subject: CCL:G: Can Gaussian calculate frequency with PBC? Message-Id: <-47942-121128112121-26889-+KPFZiRA9fP0qSCOfS6bQw_-_server.ccl.net> X-Original-From: Andrew Yeung Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 28 Nov 2012 10:21:10 -0600 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung|a|chem.tamu.edu] It can calculate frequencies numerically (freq=numer), but it does not print the thermodynamic corrections, if that's what you are looking for. 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 Fax: 979 845 0158 On 2012-11-28 1:53 AM, Wun-Fan Li limurphy1985 : gmail.com wrote: > Sent to CCL by: "Wun-Fan Li" [limurphy1985^gmail.com] > Dear CCLers, > > I would like to ask if Gaussian can calculate frequency under periodic > boundary condition? > > Your fast replies are much appreciated! > > Sincerely, > > Wun-Fan > > limurphy1985(_)gmail.com> > From owner-chemistry@ccl.net Wed Nov 28 12:21:00 2012 From: "Nuno A. G. Bandeira nuno.bandeira++ist.utl.pt" To: CCL Subject: CCL:G: Can Gaussian calculate frequency with PBC? Message-Id: <-47943-121128121929-11623-6lbg8i28ZkXgpoIRDPaokw__server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Wed, 28 Nov 2012 17:19:07 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:+:ist.utl.pt] On 28/11/2012 07:53, Wun-Fan Li limurphy1985 : gmail.com wrote: > Sent to CCL by: "Wun-Fan Li" [limurphy1985^gmail.com] > Dear CCLers, > > I would like to ask if Gaussian can calculate frequency under periodic > boundary condition? > Yes, but only numerically (Freq=numer). Best wishes, Nuno -- Nuno A. G. Bandeira, AMRSC C8 - Centro de Química e Bioquímica FCUL, Campo Grande Lisbon 1749-016 PORTUGAL http://www.researcherid.com/rid/B-6399-2012 http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa --