From owner-chemistry@ccl.net Sun Nov 24 12:28:00 2013 From: "Jorge jorge.m.seminario%a%gmail.com" To: CCL Subject: CCL:G: PES of a triatomic molecule Message-Id: <-49368-131124120905-15306-utj3n+EtNhiPXOFd6OXpDQ|*|server.ccl.net> X-Original-From: Jorge Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Sun, 24 Nov 2013 11:08:58 -0600 Mime-Version: 1.0 (1.0) Sent to CCL by: Jorge [jorge.m.seminario_+_gmail.com] Try Opt=Cartesian Regards Jorge Sent from my iPhone > On Nov 23, 2013, at 4:54 PM, "mike Andaham mymagnussen],[hotmail.com" wrote: > > > Sent to CCL by: "mike Andaham" [mymagnussen a hotmail.com] > Hi all, > > I am quite new to Gaussian and I encountered a problem. I am trying to run a PES of the C-C-Cl molecule. The problem is that this molecule has a 2Sigma and 2PI states almost isoenergetic and, in fact, the 2PI splits into two components, one with a 2A' symmetry that should interact with the 2A' (from the 2sigma). > > I am able to obtain the two minimum (one is linear the other bent) but when I run a PES scan (with the opt=modredundant) it stops with an error when it reaches the 180 degrees (with a linear error). This is one of the most important parts, I wonder if there any way of doing the PES including the 180 degrees? (so far I can do it from 120 to 178 degrees). I tried opt=z-matrix, opt=modredundant, sc=qf, with symmetry, no symmetry.... by the way, I am scanning the angle and the C-C bond leaving the C-Cl to optimize. > > Additionally, how can I get the correct symmetry of the PI upon splitting? (renner-teller effect). If I could get one I think that the other is simply using the guess=alter, but I can not get any symmetry for this state (it gives some unknown symmetry orbitals). > > Thanks, > > Mike> > From owner-chemistry@ccl.net Sun Nov 24 15:44:00 2013 From: "Uwe Huniar huniar .. cosmologic.de" To: CCL Subject: CCL: DCV4T:C60 Message-Id: <-49369-131124154209-16020-ba9XX8qOLg4KvgDYv6LqJw+/-server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Sun, 24 Nov 2013 21:41:54 +0100 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [huniar- -cosmologic.de] Dear Jandir, you could use the graphical user interface of Turbomole and build DCV4 (start from something like pyrrole which is included in the list of pre-defined molecules, modify it to DCV1T and use copy&paste three times). C60 is also included in the list of provided molecules. If you need help, just contact the Turbomole support. Regards, Uwe Am 23.11.2013 22:49, schrieb Jandir Joaquim Passos jandirpassos%%yahoo.com.br: > Sent to CCL by: "Jandir Joaquim Passos" [jandirpassos%%yahoo.com.br] > I`m studying about organic sollar cells and my system just chosen for it is the > DCV4:C60. Well, for begin my studies I need of cartesian coordinates of this > system(I use TURBOMOLE). So, I glad if anyone can help me. > > Regards, > > Jandir> > > -- ------------------------------------------------------------------------------ Dr. Uwe Huniar COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-363665 fax +49-2171-731689 e-mail huniar%%cosmologic.de turbomole%%cosmologic.de info%%turbomole.com web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Sun Nov 24 17:07:00 2013 From: "Jandir Passos jandirpassos .. yahoo.com.br" To: CCL Subject: CCL: DCV4T:C60 Message-Id: <-49370-131124170538-16208-RhFH3EqNlvZQBgR1s3OyuQ(a)server.ccl.net> X-Original-From: Jandir Passos Content-Type: multipart/alternative; boundary="473635693-774881926-1385330731=:36032" Date: Sun, 24 Nov 2013 14:05:31 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Jandir Passos [jandirpassos.:.yahoo.com.br] --473635693-774881926-1385330731=:36032 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Uwe,=0A=0AI will try procedure as you said me.=0A=0AThanks a lot.=0ABe= st Regards,=0A=0AJandir=0A=0A=0A=0A=0AEm Domingo, 24 de Novembro de 2013 18= :59, Uwe Huniar huniar .. cosmologic.de escreveu:= =0A =0A=0ASent to CCL by: Uwe Huniar [huniar- -cosmologic.de]=0ADear Jandir= ,=0A=0Ayou could use the graphical user interface of Turbomole and build DC= V4 =0A(start from something like pyrrole which is included in the list of = =0Apre-defined molecules, modify it to DCV1T and use copy&paste three =0Ati= mes). C60 is also included in the list of provided molecules. If you =0Anee= d help, just contact the Turbomole support.=0A=0ARegards,=0A=0AUwe=0A=0AAm = 23.11.2013 22:49, schrieb Jandir Joaquim Passos =0Ajandirpassos%%yahoo.com.= br:=0A> Sent to CCL by: "Jandir Joaquim Passos" [jandirpassos%%yahoo.com.br= ]=0A> I`m studying about organic sollar cells and my system just chosen for= it is the=0A> DCV4:C60. Well, for begin my studies I need of cartesian coo= rdinates of this=0A> system(I use TURBOMOLE). So, I glad if anyone can help= me.=0A>=0A> Regards,=0A>=0A> Jandir>=0A>=0A>=0A=0A-- =0A------------------= ------------------------------------------------------------=0ADr. Uwe Huni= ar=0ACOSMOlogic GmbH & Co. KG=0AImbacher Weg 46=0AD-51379 Leverkusen, Germa= ny=0A=0Aphone=A0 +49-2171-363665=0Afax=A0 =A0 +49-2171-731689=0Ae-mail=A0= huniar*o*cosmologic.de=0A=A0 =A0 =A0 =A0 turbomole*o*cosmologic.de=0A=A0 = =A0 =A0 =A0 info*o*turbomole.com=0Aweb=A0 =A0 www.cosmologic.de=0A=0AHRA = 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt=0AKomplementaer: COSMOlogic = Verwaltungs GmbH=0AHRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt=0A=0A= =0A=0A-=3D This is automatically added to each message by the mailing scrip= t =3D-=0ATo recover the email address of the author of the message, please = change=0A= =0A=0A=0AE-mail to sub= scribers: CHEMISTRY=ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bi= n/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST=ccl= .net or use=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistry/su= b_unsub.shtml=0A=0A= =0A=0A=0AConferences: http://server.ccl.net/ch= emistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net= /chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.= 7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/ --473635693-774881926-1385330731=:36032 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Uwe,

I will try procedure as you said me.

Thanks a lot.
=
Best Regards,

Jandir


= Em Domingo, 24 de Novembro de 2013 18:59, Uwe Huniar huniar .. cosmologic.d= e <owner-chemistry=ccl.net> escreveu:

Sent to CCL by: Uwe Huniar [huniar- -cosmologic.de= ]
Dear Jandir,

you could use the graphical user interface of Turb= omole and build DCV4
(start from something like pyrrole which is includ= ed in the list of
pre-defined molecules, modify it to DCV1T and use copy&pas= te three
times). C60 is also included in the list of provided molecules= . If you
need help, just contact the Turbomole support.

Regards,=

Uwe

Am 23.11.2013 22:49, schrieb Jandir Joaquim Passos
j= andirpassos%%yahoo.com.br:
> Sent to CCL by: "Jandir Joaquim Passos" = [jandirpassos%%yahoo.com.br]
> I`m studying about organic sollar cell= s and my system just chosen for it is the
> DCV4:C60. Well, for begin= my studies I need of cartesian coordinates of this
> system(I use TU= RBOMOLE). So, I glad if anyone can help me.
>
> Regards,
>= ;
> Jandir>
>
>

--
------------------------= ------------------------------------------------------
Dr. Uwe HuniarCOSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Ger= many

phone  +49-2171-363665
fax   =20 +49-2171-731689
e-mail  huniar*o*cosmologic.de
    &n= bsp;   turbomole*o*cosmologic.de
        info= *o*turbomole.com
web    www.cosmologic.de

HRA 20653 Am= tsgericht Koeln, GF: Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwalt= ungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt


=
-=3D This is automatically added to each message by the mailing script = =3D-
To recover the email address of the author of the message, please c= hange
E-mail to = subscribers: CHEMISTRY=ccl.net or use:
      http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administra= tors: CHEMISTRY-REQUEST=ccl.net or use
     = ; http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/U= nsubscribe:
      http://www.ccl.net/chemistry/sub_unsub= .shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
= Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml  &nbs= p;   htt= p://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/che= mistry/aboutccl/instructions/




=
--473635693-774881926-1385330731=:36032-- From owner-chemistry@ccl.net Sun Nov 24 21:44:00 2013 From: "Bradley Welch bwelch5.:+:.slu.edu" To: CCL Subject: CCL: own basis vs. all basis in LMOEDA calculations Message-Id: <-49371-131124213643-2772-Czqsf6f/SsQTULyy08p/Mg:+:server.ccl.net> X-Original-From: "Bradley Welch" Date: Sun, 24 Nov 2013 21:36:42 -0500 Sent to CCL by: "Bradley Welch" [bwelch5[a]slu.edu] Dear All, I'm doing planning on doing LMOEDA calculations on some Dibenzotetraaza[14]annulene's with GAMESS. I reproduced some of the numbers Phys. Chem. Chem. Phys., 2012, 14, 30573065. In this case the numbers came > from the all basis set section of the calculation. Before I scaled up and did a decomposition on a system with hundreds of atoms, I created a prototype system (i.e replaced some phenyls and methyls with hydrogen) and ran the calculation with def2-svp and m05-2x. The all basis set I got an energy of interaction that was positive, the own basis set produced an interaction energy of the dimer that was comparable to the energy I got for the system via E=AB-A-B. My question is which set of energies is the one to be using? I've read the original LMOEDA paper, and it isn't entirely clear which one to use. Bradley Welch From owner-chemistry@ccl.net Sun Nov 24 22:41:00 2013 From: "Mehdi Esrafili m_esrafili*o*yahoo.com" To: CCL Subject: CCL: own basis vs. all basis in LMOEDA calculations Message-Id: <-49372-131124223855-25860-xO0k5m/3CknINWK+Neqa5g * server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="-2012143828-1164752937-1385350729=:45790" Date: Sun, 24 Nov 2013 19:38:49 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili^^^yahoo.com] ---2012143828-1164752937-1385350729=:45790 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bradley Welch;=0AIn LMOEDA calculations, the all basis set means that = your interaction energy is free of BSSE. On the other hand, the interaction= energy calculated with own basis set includes BSSE. So, you shduld choose = the all basis set case.=0A=0ASincerely=0AMehdi=0A=0A=A0=0A=A0=0A-----------= ---------------------------------------------------------------------------= ----------------------------------------=A0=A0=0A`The man who makes no mist= akes 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 J= ohn Phelps (1822-1900)=0A--------------------------------------------------= ---------------------------------------------------------------------------= - =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemistry= =A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic Scien= ces,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili|yahoo.com=0AE-ma= il 2: esrafili|maragheh.ac.ir=0A-------------------------------------------= ---------------------------------------------------------------------------= -------- =0A=0A=0A=0AOn Monday, November 25, 2013 6:43 AM, "Bradley Welch b= welch5.|.slu.edu" wrote:=0A =0A=0ASent to CCL by:= "Bradley=A0 Welch" [bwelch5[a]slu.edu]=0ADear All, =0A=0AI'm doing planni= ng on doing LMOEDA calculations on some =0ADibenzotetraaza[14]annulene's wi= th GAMESS. I reproduced some of the numbers =0APhys. Chem. Chem. Phys., 201= 2, 14, 30573065. In this case the numbers came =0A> from the all basis set = section of the calculation. Before I scaled up and did a =0Adecomposition o= n a system with hundreds of atoms, I created a prototype system =0A(i.e rep= laced some phenyls and methyls with hydrogen) and ran the calculation =0Awi= th def2-svp and m05-2x. The all basis set I got an energy of interaction th= at =0Awas positive, the own basis set produced an interaction energy of the= dimer =0Athat was comparable to the energy I got for the system via E=3DAB= -A-B. My =0Aquestion is which set of energies is the one to be using? I've = read the =0Aoriginal LMOEDA paper, and it isn't entirely clear which one to= use.=0A=0ABradley Welch=0A=0A=0A=0A-=3D This is automatically added to eac= h message by the mailing script =3D-=0ATo recover the email address of the = author of the message, please change=0Athe strange characters on the top li= ne to the | sign. You can also=0Alook up the X-Original-From: line in the m= ail header.=0A=0A=0A=A0 =A0= =A0=0A=0AE-mail to adminis= trators: CHEMISTRY-REQUEST|ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/= cgi-bin/ccl/send_ccl_message=0A=0A=0A=A0 =A0 =A0 htt= p://www.ccl.net/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait t= ime at: http://www.ccl.net=0A=0A=0AConferences= : http://server.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Me= ssages: http://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mai= l bounces from CCL with 5.7.1 error, check:=0A=A0 =A0 =A0 http://www.ccl.ne= t/spammers.txt=0A=0ARTFI: http://www.ccl.net/chemistry/aboutccl/instruction= s/ ---2012143828-1164752937-1385350729=:45790 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Bradley Welch;
In LMOEDA calculations, the all basis = set means that your interaction energy is free of BSSE. On the other hand, = the interaction energy calculated with own basis set includes BSSE. So, you= shduld choose the all basis set case.
Sincerely
=
Mehdi
&nbs= p;
 
------------------------------------------------------= ------------------------------------------------------------------------&nb= sp; 
`The man who makes no mistakes does not usually make any= thing.'
          = ;            &n= bsp;           Edward Joh= n 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
---------------------------------------------------------------= ---------------------------------------------------------------

=
On Monday, November 25, 2013= 6:43 AM, "Bradley Welch bwelch5.|.slu.edu" <owner-chemistry|ccl.net>= wrote:

Sent to CCL = by: "Bradley  Welch" [bwelch5[a]slu.edu]
Dear All,

I'm doi= ng planning on doing LMOEDA calculations on some
Dibenzotetraaza[14]ann= ulene's with GAMESS. I reproduced some of the numbers
Phys. Chem. Chem.= Phys., 2012, 14, 30573065. In this case the numbers came
> from the= all basis set section of the calculation. Before I scaled up and did a decomposition on a system with hundreds of atoms, I created a prototype sy= stem
(i.e replaced some phenyls and methyls with hydrogen) and ran the = calculation
with def2-svp and m05-2x. The all basis set I got an energy= of interaction that
was positive, the own basis set produced an interaction energy of the dimer
that was comparable to the energy I go= t for the system via E=3DAB-A-B. My
question is which set of energies i= s the one to be using? I've read the
original LMOEDA paper, and it isn'= t entirely clear which one to use.

Bradley Welch



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

E-mail to subscrib= ers: CHEMISTRY|ccl.net or use:
      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_mes= sage
      http://www.= ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait tim= e at: http://www.ccl.net<= /a>

Job: http:= //www.ccl.net/jobs
Conferences: http://server.ccl.net= /chemistry/announcements/conferences/

Search Messages: h= ttp://www.ccl.net/chemistry/searchccl/index.shtml

If your mail b= ounces from CCL with 5.7.1 error, check:
      http://www.ccl.net/spammers.txt

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



---2012143828-1164752937-1385350729=:45790--