From owner-chemistry@ccl.net Tue Nov 27 03:08:01 2012 From: "Ashley Chen huijia_15(0)yahoo.com" To: CCL Subject: CCL: increasing Nsteps for qst3 jobs Message-Id: <-47922-121126003851-4447-7es7j06aK/6xlSNqrj/dug ~ server.ccl.net> X-Original-From: "Ashley Chen" Date: Mon, 26 Nov 2012 00:38:50 -0500 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 Tue Nov 27 08:22:00 2012 From: "Sergio Manzetti sergio.manzetti _ gmx.com" To: CCL Subject: CCL: apologies Message-Id: <-47923-121127033745-21635-rj5zPdTk2MIxX34XXBHuwg+/-server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary187971354005455630458" Date: Tue, 27 Nov 2012 09:37:35 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti=-=gmx.com] --========GMXBoundary187971354005455630458 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear Eric, the art of criticism does not require any form of education, it is merely an impulse of the lower nature of human beings. Your post was rather significant, because it sheds light on a phenomenon which we have not seen before, where everyone, even astrologists want to conclude something about the science of matter and nature. It is fine that we have such a multitude of opinions, but it should not cloud the true essence of scientific rationale, where one tries to prove a phenomena (for his own sake, and not to impress others). An example is the book of Ronald Friedman and Prof Atkins, Molecular Quantum Mechanics, which is such a rare piece of scientific gift, that if it was to be replaced with self-declared scientists without the necessary mathematical and physics education in college and at the university, we would all end up in despair. Therefore, thanks for posting your article, it should interest CCL, because CCL is dependent on having members that ask important questions, and if such members disappear with time, replaced by "alternative" scientists, we would not have CCL at all. Sergio ----- Original Message ----- > From: Eric Scerri scerri(~)chem.ucla.edu Sent: 11/27/12 04:03 AM To: Manzetti, Sergio Subject: CCL: apologies Dear CCL'ers, Apologies to those of you annoyed by my offering copies of my recent New Scientist article. I rather naively thought that theoretical and computational chemists might be interested in the subject matter of realism and anti-realism in chemistry. all the best eric scerri. P.S. I was under the impression that I was a CCL subscriber and that's why I was able to post to the list? ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- website: http://ericscerri.com/ Eric Scerri, A Very Short Introduction to the Periodic Table, Oxford University Press, 2011, http://www.oup.com/us/catalog/general/subject/Chemistry/?view=usa&ci=9780199582495 Eric Scerri, The Periodic Table, Its Story and Its Significance, Oxford University Press, 2007. http://www.oup.com/us/catalog/general/subject/Chemistry/?view=usa&ci=9780195305739 UCLA faculty website: http://faculty.chemistry.ucla.edu/institution/personnel?personnel_id=294334 --========GMXBoundary187971354005455630458 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable
=20
=20 Dear Eric, the= art of criticism does not require any form of education, it is merely an i= mpulse of the lower nature of human beings.
=20
=20 Your post was rather significant, because it sheds light on a phenomenon = which we have not seen before, where everyone, even astrologists want to co= nclude something about the science of matter and nature. It is fine that we= have such a multitude of opinions, but it should not cloud the true essenc= e of scientific rationale, where one tries to prove a phenomena (for his ow= n sake, and not to impress others). An example is the book of Ronald Friedm= an and Prof Atkins, Molecular Quantum Mechanics, which is such a rare piece= of scientific gift, that if it was to be replaced with self-declared scien= tists without the necessary mathematical and physics education in college a= nd at the university, we would all end up in despair. Therefore, thanks for= posting your article, it should interest CCL, because CCL is dependent on = having members that ask important questions, and if such members disappear = with time, replaced by "alternative" scientists, we would not have CCL at a= ll.
=20
=20
=20
=20 Sergio
=20
=20

=20  =

=20
=20

=20 ----- Original Mess= age -----

=20

=20 From: Eric Scerri s= cerri(~)chem.ucla.edu

=20

=20 Sent: 11/27/12 04:0= 3 AM

=20

=20 To: Manzetti, Sergi= o

=20

=20 Subject: CCL: apolo= gies

=20
=20
=20 Dear CCL'ers= , =20
=20  
=20
=20 Apologies t= o those of you annoyed by my offering copies of my recent New Scientist art= icle.
=20
=20 I rather na= ively thought that theoretical and computational chemists might be interest= ed in the subject matter of realism and anti-realism in chemistry.
=20
=20  
=20
=20 all the bes= t
=20
=20 eric scerri= .
=20
=20  
=20
=20 P.S.  = I was under the impression that I was a CCL subscriber and that's why I was= able to post to the list?
=20
=20  
=20
=20
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=20 = --------------------------------------------= ---------------------------------------------------------------------------= ---------------------------------------------------------------------------= --

=20

=20 = website:<= /span>

=20
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=20 http://ericscerri.com/<= /b>

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=20 =  

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=20 Eric Scerri, A Very Short Introduction to the Periodic Table, = Oxford University Press, 2011, http= ://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D97= 80199582495=20

=20

=20 =  

=20

=20 = Eric Scerri, The Periodic Table, Its Story a= nd Its Significance, Oxford University Press, 2007. http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3D= usa&ci=3D9780195305739 

=20

=20 = UCLA faculty website: http://faculty.chemistry.ucla.edu= /institution/personnel?personnel_id=3D294334

=20

=20 =  

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=20 --========GMXBoundary187971354005455630458-- From owner-chemistry@ccl.net Tue Nov 27 08:57:00 2012 From: "RAMESH KUMAR CH rameshchitumalla:+:gmail.com" To: CCL Subject: CCL: increasing Nsteps for qst3 jobs Message-Id: <-47924-121127043027-11885-Zb3s4Ea0gbZ+IqK9/J4Jlg*server.ccl.net> X-Original-From: "RAMESH KUMAR CH" Date: Tue, 27 Nov 2012 04:30:26 -0500 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 Tue Nov 27 10:12:00 2012 From: "Mehdi Esrafili m_esrafili:_:yahoo.com" To: CCL Subject: CCL: electron density difference map Message-Id: <-47925-121127100626-8937-QB42uEgMSeBpRNGmPa3poQ a server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="-2012143828-1043860532-1354028776=:4170" Date: Tue, 27 Nov 2012 07:06:16 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili=yahoo.com] ---2012143828-1043860532-1354028776=:4170 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL users;=0AHow I can map electron density difference for AB dimer in= order to calculate charge transfer between A and B fragments. From literat= ure, I know that such an electron density difference is given by=0Arho(AB)-= rho(A)-rho(B)=0Awhere rho is referred to electron density. =0A=0AWhat progr= am(s) I can use for such analysis?=0AThank you very much for your attention= , in advance.=0ABest regards=0AMehdi=0A=0A=A0=0A=A0=0A---------------------= ---------------------------------------------------------------------------= ------------------------------=A0=A0=0A`The man who makes no mistakes does = not usually make anything.'=0A=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)=0A--------------------------------------------------------------= ---------------------------------------------------------------- =0AMehdi D= . Esrafili, Ph.D.=0AAssistant Professor of Physical Chemistry=A0=0ACurrent = address:=A0Department of Chemistry, =0AFaculty of Basic Sciences,University= of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili*yahoo.com=0AE-mail 2: esrafili= *maragheh.ac.ir=0A---------------------------------------------------------= --------------------------------------------------------------------- =0A= =0A=0A________________________________=0A From: RAMESH KUMAR CH rameshchitu= malla:+:gmail.com =0ATo: "Esrafili, Mehdi D -id#3z= a-" =0ASent: Tuesday, November 27, 2012 1:00 PM=0ASu= bject: CCL: increasing Nsteps for qst3 jobs=0A =0A=0ASent to CCL by: "RAMES= H KUMAR CH" [rameshchitumalla-#-gmail.com]=0ADear Ashley, =0A=0ADid you try= scf=3Dmaxcycle=3DNNN (NNN a number greater than 100).=0A=0A=0A=0A> "Ashley= Chen huijia_15(0)yahoo.com"=A0 wrote:=0A> =0A> Sent to CCL by: "Ashley=A0 = Chen" [huijia_15^_^yahoo.com]=0A> Dear CCL members, =0A> =0A> I am doing so= me opt=3Dqst3 jobs for in g09 and the optimization takes some time =0A> and= stop after 100 steps. I have used the RESTART keyword but still get an =0A= > error. Is there a way I can get around this? =0A> =0A>=A0 Optimization st= opped.=0A>=A0 =A0 -- Number of steps exceeded,=A0 NStep=3D 100=0A>=A0 =A0 = -- Flag reset to prevent archiving.=0A> =0A> This is the option I am using= for my opt jobs: =0A> #p opt=3D(QST3,CalcFC,MaxCycles=3D1000,modredundant,= restart) b3lyp nosymm aug-cc-=0A> pvtz scf=3Dtight=0A> =0A> Thanks in advan= ce! =0A> =0A> Regards, =0A> Ashley=0A> =0A>=0A=0A=0A=0A-=3D This is automat= ically added to each message by the mailing script =3D-=0ATo recover the em= ail address of the author of the message, please change=0Athe strange chara= cters on the top line to the * sign. You can also=0Alook up the X-Original-= > From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY*ccl.ne= t or use:=0A=A0 =A0 =A0=0A= =0A=0A=A0 =A0 =A0==0A=0ASubscribe/Unsubscribe= : =0A=A0 =A0 =A0=0A=0ABefore p= osting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net= /jobs =0AConferences: http://server.ccl.net/chemistry/announcements/confere= nces/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index.sh= tml=0A=0A=0A=A0 =A0 = =A0=0A=0ARTFI: http://www.ccl.net/chemistry= /aboutccl/instructions/ ---2012143828-1043860532-1354028776=:4170 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL= users;
How I can map electron density differ= ence for AB dimer in order to calculate charge transfer between A and B fra= gments. From literature, I know that such an electron density difference is= given by
rho(AB)-rho(A)-rho(B)
<= div style=3D"color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookma= n old style,new york,times,serif; background-color: transparent; font-style= : normal;">where rho is referred to electron density.
What program(s) I can use for such anal= ysis?
Thank you very much for your attention,= in advance.
Best regards
Mehdi
 
 
---------------------------------------------------------------= ---------------------------------------------------------------  =
`The man who makes no mistakes does not usually make anything.'
           &n= bsp;            = ;          Edward John Phelps = (1822-1900)
-------------------------------------------------------= ----------------------------------------------------------------------- Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry 
Current address: Department of Chemistry, <= /font>
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_e= srafili*yahoo.com
E-mail 2: esrafili*maragheh.ac.ir
-------------------------------------------------= ---------------------------------------------------------------------------= --

From: RAMESH KUMAR CH rameshchitumalla:+:gmai= l.com <owner-chemistry*ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili*yahoo.com&g= t;
Sent: Tuesday, Nov= ember 27, 2012 1:00 PM
Subject: CCL: increasing Nsteps for qst3 jobs

=0ASent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com]
Dear = Ashley,

Did you try scf=3Dmaxcycle=3DNNN (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 mem= bers,
>
> I am doing some opt=3Dqst3 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=3D 100
>  &nb= sp; -- Flag reset to prevent archiving.
>
> This is the optio= n I am using for my opt jobs:
> #p opt=3D(QST3,CalcFC,MaxCycles=3D10= 00,modredundant,restart) b3lyp nosymm aug-cc-
> pvtz scf=3Dtight
&= gt;
> Thanks in advance!
>
> Regards,
> Ashley
= >
>



-=3D This is automatically added to each messa= ge by the mailing script =3D-
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
look up the X-Original-From: line in the mail = header.

E-mail to subscribers: CHEMISTRY*ccl.net or use:
 = ;    

E-ma= il to administrators: CHEMISTRY-REQUEST*ccl.net or use<= br>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message<= /a>
     

Before posting, check = wait time at: http://www.ccl.net
Co= nferences: http://server.ccl.net/chemistry/announcements/conferences/
    &= nbsp;

RTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/




---2012143828-1043860532-1354028776=:4170-- From owner-chemistry@ccl.net Tue Nov 27 11:22:00 2012 From: "Nuno A. G. Bandeira nuno.bandeira]_[ist.utl.pt" To: CCL Subject: CCL: electron density difference map Message-Id: <-47926-121127111345-23386-b1R86r3yM/BB4IF25Za4sQ---server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/alternative; boundary="------------030704000201010204030108" Date: Tue, 27 Nov 2012 16:13:35 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,ist.utl.pt] --------------030704000201010204030108 Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Content-Transfer-Encoding: 8bit On 27/11/2012 15:06, Mehdi Esrafili m_esrafili:_:yahoo.com wrote: > Dear CCL users; > How I can map electron density difference for AB dimer in order 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 > You can easily perform arythmetic on isosurfaces with Chemcraft. -- 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 -- --------------030704000201010204030108 Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit
On 27/11/2012 15:06, Mehdi Esrafili m_esrafili:_:yahoo.com wrote:
Dear CCL users;
How I can map electron density difference for AB dimer in order 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


You can easily perform arythmetic on isosurfaces with Chemcraft.

-- 
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
--
--------------030704000201010204030108-- From owner-chemistry@ccl.net Tue Nov 27 11:57:01 2012 From: "Mehboob Alam mehboob.cu#%#gmail.com" To: CCL Subject: CCL:G: electron density difference map Message-Id: <-47927-121127114427-8118-6wKlPeCehOBljORFADvong%x%server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=485b390f7de4a8ce9e04cf7cc20b Date: Tue, 27 Nov 2012 22:14:15 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu .. gmail.com] --485b390f7de4a8ce9e04cf7cc20b Content-Type: text/plain; charset=ISO-8859-1 Dear Dr. Esrafili, You can use Gaussian 09 package for generating electron density difference between two fragments. For this you need to generate the respective cube files and with the help of cubeman utility of Gaussian 09 you can subtract the two cubes to get the electron density difference. Hope it helps. Regards, Md. Mehboob Alam Senior Research Fellow, University of Calcutta, India On Tue, Nov 27, 2012 at 8:36 PM, Mehdi Esrafili m_esrafili:_:yahoo.com < owner-chemistry . ccl.net> wrote: > Dear CCL users; > How I can map electron density difference for AB dimer in order 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 man who makes no mistakes does not usually make anything.' > Edward John Phelps (1822-1900) > ------------------------------------------------------------------------------------------------------------------------------ > > Mehdi D. Esrafili, Ph.D. > Assistant Professor of Physical Chemistry > *Current address*: Department of Chemistry, > Faculty of Basic Sciences,University of > Maragheh, Iran. > E-mail 1: m_esrafili_._yahoo.com > E-mail 2: esrafili_._maragheh.ac.ir > > ------------------------------------------------------------------------------------------------------------------------------ > > ------------------------------ > *From:* RAMESH KUMAR CH rameshchitumalla:+:gmail.com ccl.net> > *To:* "Esrafili, Mehdi D " > *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, > > 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> 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> **> **> ****> > > > > --485b390f7de4a8ce9e04cf7cc20b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Dr. Esrafili,

You can use Gaussian 09 package for generating el= ectron density difference between two fragments. For this you need to gener= ate the respective cube files and with the help of cubeman utility of Gauss= ian 09 you can subtract the two cubes to get the electron density differenc= e.

Hope it helps.

Regards,
Md. Mehboob Alam
Senior Research F= ellow,
University of Calcutta, India

O= n Tue, Nov 27, 2012 at 8:36 PM, Mehdi Esrafili m_esrafili:_:yahoo.com <owner-chemistry . ccl.net> = wrote:
Dear CCL users;=
How I can m= ap electron density difference for AB dimer in order to calculate charge tr= ansfer between A and B fragments. From literature, I know that such an elec= tron 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
=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)
----= ---------------------------------------------------------------------------= -----------------------------------------------
Mehdi D. Esrafili, Ph.D= .
Assi= stant Professor of Physical Chemistry=A0
Current address:=A0Department of Chemistry, =
Maragheh, Iran.
E-ma= il 1: m_esrafili_._<= a href=3D"http://yahoo.com" target=3D"_blank">yahoo.com
E-mail 2: esrafili_._maragheh.ac.ir
<= div>------------------------------= ---------------------------------------------------------------------------= ---------------------

From: RAMESH KUMAR CH rame= shchitumalla:+:gmail.com= <owner-chemistry_._ccl.net= >
To: "Esrafili, Mehdi D= " <m_esrafili_._yah= oo.com>
Sent: Tu= esday, November 27, 2012 1:00 PM
Subject: CCL: increasing Ns= teps for qst3 jobs


Sent to CCL by: "RAMESH KUMAR CH" [rameshchitumalla-#-gmail.com]
Dear Ashley,
=
Did you try scf=3Dmaxcycle=3DNNN (NNN a number greater than 100).


> "Ashley Chen huijia_15(0)yahoo.com"=A0 wrote:
>
> Sent to CCL by: = "Ashley=A0 Chen" [huijia_15^_^yahoo.com]
> Dear CCL members,
>
> I am doing some opt=3Dqst3 jobs fo= r in g09 and the optimization takes some time
> and stop after 100 s= teps. I have used the RESTART keyword but still get an
> error. Is t= here a way I can get around this?
>
>=A0 Optimization stopped.
>=A0 =A0 -- Number of steps e= xceeded,=A0 NStep=3D 100
>=A0 =A0 -- Flag reset to prevent archiving= .
>
> This is the option I am using for my opt jobs:
> = #p opt=3D(QST3,CalcFC,MaxCycles=3D1000,modredundant,restart) b3lyp nosymm a= ug-cc-
> pvtz scf=3Dtight
>
> Thanks in advance!
>
> Regards,
> Ashley
= >
>



-=3D This is automatically added to each messa= ge by the mailing script =3D-
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
loo= k up the X-Original-From: line in the mail header.

E-mail to subscri= bers: CHEMISTRY_._= ccl.net or use:
=A0 =A0 =A0

E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=A0 =A0 =A0

Before posting, check wait time at: http://www.ccl.net
Confer= ences: http://server.ccl.net/chemistry/announcements/conferen= ces/
=A0 =A0 =A0

RTFI: http://www.ccl.net/chemistry/= aboutccl/instructions/




<= /blockquote>

--485b390f7de4a8ce9e04cf7cc20b-- From owner-chemistry@ccl.net Tue Nov 27 12:32:00 2012 From: "Carles Bo cbo(_)ICIQ.ES" To: CCL Subject: CCL:G: electron density difference map Message-Id: <-47928-121127120354-19756-uioCF6JA7VUCHyhFqQWA4w ~~ server.ccl.net> X-Original-From: Carles Bo Content-ID: <76EB15737756F24685F17786A29956DD ~~ ICIQ.ES> Content-Language: es-ES Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 27 Nov 2012 17:02:47 +0000 MIME-Version: 1.0 Sent to CCL by: Carles Bo [cbo*_*ICIQ.ES] Hi, If you are using either ADF or Gaussian, you might be interested in trying Xaim (http://www.quimica.urv.es/XAIM) ... It is an aged-code, only Linux version, but still working fine. Hope it helps, Carles On Nov 27, 2012, at 4:06 PM, Mehdi Esrafili m_esrafili:_:yahoo.com wrote: Dear CCL users; How I can map electron density difference for AB dimer in order 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 man who makes no mistakes does not usually make anything.' Edward John Phelps (1822-1900) ------------------------------------------------------------------------------------------------------------------------------ Mehdi D. Esrafili, Ph.D. Assistant Professor of Physical Chemistry Current address: Department of Chemistry, Faculty of Basic Sciences,University of Maragheh, Iran. E-mail 1: m_esrafili_._yahoo.com E-mail 2: esrafili_._maragheh.ac.ir ------------------------------------------------------------------------------------------------------------------------------ ________________________________ > From: RAMESH KUMAR CH rameshchitumalla:+:gmail.com To: "Esrafili, Mehdi D " 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, 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, > Ashleythe strange characters on the top line to the _._ sign. You can alsoE-mail to subscribers: CHEMISTRY_._ccl.net or use: E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use---------------------------------------------------------------------------- Dr. Carles Bo Institute of Chemical Research of Catalonia (ICIQ) Avda. Països Catalans, 16 43007 - Tarragona (Spain) Phone. Office:+34-977920201. Mobile:+34-616586399 Fax. +34 - 977920231 cbo ~ iciq.es www.iciq.es ---------------------------------------------------------------------------- This message is intended for the addressee or its representative only. Any form of unauthorized use, publication, reproduction, copying or disclosure of the content of this e-mail is not permitted. If you are not the intended recipient of this e-mail message and its contents, please notify the sender immediately and delete this message and all its attachments subsequently. From owner-chemistry@ccl.net Tue Nov 27 19:07:00 2012 From: "zvitnik zvitnik-$-chem.bg.ac.rs" To: CCL Subject: CCL: increasing Nsteps for qst3 jobs Message-Id: <-47929-121127101032-10445-D5O1VxNNxXXcdQk0WTYw1w,+,server.ccl.net> X-Original-From: zvitnik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 27 Nov 2012 16:10:24 +0100 MIME-Version: 1.0 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 >> >> > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Tue Nov 27 19:42:00 2012 From: "Alexander Bagaturyants sasha||photonics.ru" To: CCL Subject: CCL: apologies Message-Id: <-47930-121127104931-4192-pNhmntXPTuOr6ODLLFC6aQ(~)server.ccl.net> X-Original-From: Alexander Bagaturyants Content-Language: ru Content-Type: multipart/alternative; boundary="----=_NextPart_000_0040_01CDCCD8.3D8FAA00" Date: Tue, 27 Nov 2012 19:48:58 +0400 MIME-Version: 1.0 Sent to CCL by: Alexander Bagaturyants [sasha|-|photonics.ru] ------=_NextPart_000_0040_01CDCCD8.3D8FAA00 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear All, Posting to the list is, of course, OK.=20 Requesting through the list must be completely prohibited.=20 We all have enough of spam to read and delete such requests.=20 These are my two pence to the discussion. Alexander =20 > From: owner-chemistry+sasha=3D=3Dphotonics.ru[#]ccl.net = [mailto:owner-chemistry+sasha=3D=3Dphotonics.ru[#]ccl.net] On Behalf Of = Sergio Manzetti sergio.manzetti _ gmx.com Sent: Tuesday, November 27, 2012 12:38 PM To: =D0=91=D0=B0=D0=B3=D0=B0=D1=82=D1=83=D1=80=D1=8C=D1=8F=D0=BD=D1=86 = =D0=90=D0=BB=D0=B5=D0=BA=D1=81=D0=B0=D0=BD=D0=B4=D1=80 = =D0=90=D0=BB=D0=B5=D0=BA=D1=81=D0=B0=D0=BD=D0=B4=D1=80=D0=BE=D0=B2=D0=B8=D1= =87 Subject: CCL: apologies =20 Dear Eric, the art of criticism does not require any form of education, = it is merely an impulse of the lower nature of human beings. Your post was rather significant, because it sheds light on a phenomenon = which we have not seen before, where everyone, even astrologists want to = conclude something about the science of matter and nature. It is fine = that we have such a multitude of opinions, but it should not cloud the = true essence of scientific rationale, where one tries to prove a = phenomena (for his own sake, and not to impress others). An example is = the book of Ronald Friedman and Prof Atkins, Molecular Quantum = Mechanics, which is such a rare piece of scientific gift, that if it was = to be replaced with self-declared scientists without the necessary = mathematical and physics education in college and at the university, we = would all end up in despair. Therefore, thanks for posting your article, = it should interest CCL, because CCL is dependent on having members that = ask important questions, and if such members disappear with time, = replaced by "alternative" scientists, we would not have CCL at all. Sergio =20 ----- Original Message ----- > From: Eric Scerri scerri(~)chem.ucla.edu Sent: 11/27/12 04:03 AM To: Manzetti, Sergio=20 Subject: CCL: apologies =20 Dear CCL'ers,=20 =20 Apologies to those of you annoyed by my offering copies of my recent New = Scientist article.=20 I rather naively thought that theoretical and computational chemists = might be interested in the subject matter of realism and anti-realism in = chemistry.=20 =20 all the best=20 eric scerri.=20 =20 P.S. I was under the impression that I was a CCL subscriber and that's = why I was able to post to the list?=20 =20 =20 -------------------------------------------------------------------------= -------------------------------------------------------------------------= -------------------------------------------------- website: http://ericscerri.com/ =20 =20 =20 =20 Eric Scerri, A Very Short Introduction to the Periodic Table, Oxford = University Press, 2011, = http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa = &ci=3D9780199582495 =20 Eric Scerri, The Periodic Table, Its Story and Its Significance, Oxford = University Press, 2007. = http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa = &ci=3D9780195305739=20 UCLA faculty website: = http://faculty.chemistry.ucla.edu/institution/personnel?personnel_id=3D29= 4334 =20 =20 ------=_NextPart_000_0040_01CDCCD8.3D8FAA00 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Dear All,

Posting to the list is, of course, OK.

Requesting through the list must be completely prohibited. =

We all have enough of spam to read and delete such requests. =

These are my two pence to the discussion.

Alexander

 

From:= = owner-chemistry+sasha=3D=3Dphotonics.ru[#]ccl.net = [mailto:owner-chemistry+sasha=3D=3Dphotonics.ru[#]ccl.net] On Behalf Of = Sergio Manzetti sergio.manzetti _ gmx.com
Sent: Tuesday, = November 27, 2012 12:38 PM
To: = =D0=91=D0=B0=D0=B3=D0=B0=D1=82=D1=83=D1=80=D1=8C=D1=8F=D0=BD=D1=86 = =D0=90=D0=BB=D0=B5=D0=BA=D1=81=D0=B0=D0=BD=D0=B4=D1=80 = =D0=90=D0=BB=D0=B5=D0=BA=D1=81=D0=B0=D0=BD=D0=B4=D1=80=D0=BE=D0=B2=D0=B8=D1= =87
Subject: CCL: = apologies

 

Dear Eric, = the art of criticism does not require any form of education, it is = merely an impulse of the lower nature of human beings.

Your post = was rather significant, because it sheds light on a phenomenon which we = have not seen before, where everyone, even astrologists want to conclude = something about the science of matter and nature. It is fine that we = have such a multitude of opinions, but it should not cloud the true = essence of scientific rationale, where one tries to prove a phenomena = (for his own sake, and not to impress others). An example is the book of = Ronald Friedman and Prof Atkins, Molecular Quantum Mechanics, which is = such a rare piece of scientific gift, that if it was to be replaced with = self-declared scientists without the necessary mathematical and physics = education in college and at the university, we would all end up in = despair. Therefore, thanks for posting your article, it should interest = CCL, because CCL is dependent on having members that ask important = questions, and if such members disappear with time, replaced by = "alternative" scientists, we would not have CCL at = all.



Sergio

 <= /o:p>

----- = Original Message -----

From: Eric = Scerri scerri(~)chem.ucla.edu

Sent: = 11/27/12 04:03 AM

To: = Manzetti, Sergio

Subject: = CCL: apologies

 <= /o:p>

Dear = CCL'ers,

  =

Apologies = to those of you annoyed by my offering copies of my recent New Scientist = article.

I rather = naively thought that theoretical and computational chemists might be = interested in the subject matter of realism and anti-realism in = chemistry.

  =

all the = best

eric = scerri.

  =

P.S. =  I was under the impression that I was a CCL subscriber and that's = why I was able to post to the list?

  =

 <= /o:p>

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

website:

=  

=  

=  

=  

Eric = Scerri, A Very Short Introduction to the Periodic Table, Oxford = University Press, 2011, http://www.oup.com/us/catalog/general/subject/= Chemistry/?view=3Dusa&ci=3D9780199582495

=  

Eric = Scerri, The Periodic Table, Its Story and Its Significance, Oxford = University Press, 2007. http://www.oup.com/us/catalog/general/subject/= Chemistry/?view=3Dusa&ci=3D9780195305739 

= UCLA faculty website: http://faculty.chemistry.ucla.edu/institution/personnel?per= sonnel_id=3D294334

=  

 <= /o:p>

------=_NextPart_000_0040_01CDCCD8.3D8FAA00-- From owner-chemistry@ccl.net Tue Nov 27 21:00:00 2012 From: "Patrick Pang skpang%x%ctimail.com" To: CCL Subject: CCL: geometry optimization of transition state for photodissociation Message-Id: <-47931-121127205648-28424-GsyM0a05gkrt1AbOzjm9Zw : server.ccl.net> X-Original-From: "Patrick Pang" Date: Tue, 27 Nov 2012 20:56:46 -0500 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 From owner-chemistry@ccl.net Tue Nov 27 23:11:00 2012 From: "Youzhao Lan lyzhao^^^zjnu.cn" To: CCL Subject: CCL:G: Request a FREE software for viewing NBO charge distribution Message-Id: <-47932-121127230750-7899-U212J891jQQ4rfvMa3KbGQ_-_server.ccl.net> X-Original-From: "Youzhao Lan" Date: Tue, 27 Nov 2012 23:07:49 -0500 Sent to CCL by: "Youzhao Lan" [lyzhao-#-zjnu.cn] Dear all, Is there a FREE software for viewing the charge distribution results based on Gaussian software NBO calculation? Best regards. -------------------------------------------------------- Youzhao Lan Institute of Physical Chemistry, Department of Chemistry,College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua, Zhejiang, 321004, China. HomePage: http://blog.sciencenet.cn/u/lyzhao -------------------------------------------------------- -------------------------------------------------------------------------------- 2012-11-28 11:43:49 From owner-chemistry@ccl.net Tue Nov 27 23:46:00 2012 From: "Adam Langlois Adam.Langlois~~USherbrooke.ca" To: CCL Subject: CCL:G: Excited state geometry optimization Message-Id: <-47933-121127231340-9047-9lYtrBRsHL9gPXz2mI9QYw{=}server.ccl.net> X-Original-From: "Adam Langlois" Date: Tue, 27 Nov 2012 23:13:39 -0500 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