From owner-chemistry@ccl.net Fri Oct 18 07:29:00 2013 From: "Anna Chrostowska anna.chrostowska[-]univ-pau.fr" To: CCL Subject: CCL: Accurate vertical ionization energies Message-Id: <-49256-131018041041-22197-fRfvDcYivai6ntHibP+3VA-,-server.ccl.net> X-Original-From: Anna Chrostowska Content-Type: multipart/alternative; boundary="------------090506080400000705040803" Date: Fri, 18 Oct 2013 10:10:19 +0200 MIME-Version: 1.0 Sent to CCL by: Anna Chrostowska [anna.chrostowska-.-univ-pau.fr] This is a multi-part message in MIME format. --------------090506080400000705040803 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Hi Scott, you can also have a look for IEs calculations of small molecules at: - Comparative Study of Different Methods of Calculation of Ionization Potentials of Small Molecules. /Journal of Physical Chemistry, A/, *2005*, /109/, 8348-8355. - /Chem.Commun./, *2008*, 4204--4206. - /J.Am.Chem.Soc/. *2012*, /134/, 10279-10285*. * or bigger ones: - /Organometallics/ *2010*, /29/, 5192--5198. - /Eur. J. Inorg. Chem. /*2010*, /34/, 5416--5425. - /Dalton Transactions/ *2011*, 40, 4434-4446. /- //Eur. J. Inorg. Chem. /*2011*, 3091--3101. Best wishes, Anna > Dear all, > > Many thanks for the answers and for the helpful references. > > Dave Close- Thank you for your detailed reply. I am looking at organic > molecules up to around 100 atoms in size. I don't have experimental > values for the specific systems of interest so I was thinking of > comparing the performance of various DFT functionals and basis sets > against higher level computational results. The plan was to use B3LYP > optimized geometries and to compare vertical IP values from other > approaches based on single point energy calculations on top of these > geometries. I am looking for a higher level of theory (again purely in > terms of the electronic structure, i.e single-point energy > calculations on the same geometry) with which to compare the DFT > results. I am interested in both gas phase and solution (implicit > model such as PCM). Would you then recommend CCSD? > > Best wishes, > > Scott > > > On 17 October 2013 18:29, Close, David M. CLOSED+/-mail.etsu.edu > > wrote: > > > Sent to CCL by: "Close, David M." [CLOSED++mail.etsu.edu > ] > Scott: > I have several answers to your question. But first it is > important to ask how big your systems are. It may be very time > consuming to use CCSD on a large system. Next it is important to > know if you have benchmark experimental results to compare your > calculations with. > Having said that, I would recommend the paper by Verdolino et al > (J. Phys. Chem. B 2008, 112, 16860. They did calculations on the > nucleobases and got results in good agreement with experimental > values using B3lyp/6-31+G(d,P) opts followed by single point > aug-cc-pVTZ calculations. You don't say if you are doing gas > phase or solution phase calculations. If you are doing PCM > calculations this paper is interesting because of methods > described to alter the cavity size for the anions and cations. > But there is another problem even if you have good experimental > data. There are discussions in the literature of whether > vertical IP's in the literature are actually adiabatic IP's. If > this is a concern you should look at Hildenbrand, Int. J. Mass > Spect. 2000, 197, 237. > > Regards, Dave Close. > > -----Original Message----- > > From: owner-chemistry+closed==etsu.edu#ccl.net > [mailto:owner-chemistry+closed > ==etsu.edu#ccl.net > ] On Behalf Of Scott Mckechnie > jsm78|cam.ac.uk > Sent: Tuesday, October 15, 2013 6:43 AM > To: Close, David M. > Subject: CCL: Accurate vertical ionization energies > > > Sent to CCL by: "Scott Mckechnie" [jsm78 a cam.ac.uk > ] Dear all, > > I would like to compare vertical ionization energies obtained from > DFT with highly accurate energies computed from a higher level > method. I was hoping to get a sense of the accuracy of DFT > ionization energies from different functionals and basis sets. > I've noticed CCSD(T) is commonly used and I'm wondering what > people would recommend. Also, any references would be much > appreciated. > > Best wishes, > > Scotthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY]*[ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST]*[ccl.net > or use> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > -- Anna Chrostowska Professeur des Universités Directeur de l'Ecole Doctorale Sciences Exactes et leurs Applications ED 211 ; Université de Pau et des Pays de l'Adour, Institut des Sciences Analytiques et de Physicochimie pour l'Environnement et les Matériaux IPREM, UMR CNRS 5254 ; Avenue de l'Université, 64000 PAU, France TEL +33 (0)5 59 40 75 80 ; +33 (0)5 59 40 74 12 PORTABLE +33603579675 --------------090506080400000705040803 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

Hi Scott,
you can also have a look for IEs calculations of small molecules at:

- Comparative Study of Different Methods of Calculation of Ionization Potentials of Small Molecules.

Journal of Physical Chemistry, A, 2005, 109, 8348-8355.
-  Chem.Commun., 2008, 4204–4206.

 - J.Am.Chem.Soc. 2012, 134, 10279−10285.


or bigger ones:
-  Organometallics 2010, 29, 5192–5198.

-   Eur. J. Inorg. Chem. 2010, 34, 5416–5425.

- Dalton Transactions 2011, 40, 4434-4446.

- Eur. J. Inorg. Chem. 2011, 3091–3101.

Best wishes,
Anna


Dear all,

Many thanks for the answers and for the helpful references.

Dave Close- Thank you for your detailed reply. I am looking at organic molecules up to around 100 atoms in size. I don't have experimental values for the specific systems of interest so I was thinking of comparing the performance of various DFT functionals and basis sets against higher level computational results. The plan was to use B3LYP optimized geometries and to compare vertical IP values from other approaches based on single point energy calculations on top of these geometries. I am looking for a higher level of theory (again purely in terms of the electronic structure, i.e single-point energy calculations on the same geometry) with which to compare the DFT results. I am interested in both gas phase and solution (implicit model such as PCM). Would you then recommend CCSD?

Best wishes,

Scott   


On 17 October 2013 18:29, Close, David M. CLOSED+/-mail.etsu.edu <owner-chemistry]*[ccl.net> wrote:

Sent to CCL by: "Close, David M." [CLOSED++mail.etsu.edu]
Scott:
  I have several answers to your question.  But first it is important to ask how big your systems are.  It may be very time consuming to use CCSD on a large system.  Next it is important to know if you have benchmark experimental results to compare your calculations with.
  Having said that, I would recommend the paper by Verdolino et al (J. Phys. Chem. B 2008, 112, 16860.  They did calculations on the nucleobases and got results in good agreement with experimental values using B3lyp/6-31+G(d,P) opts followed by  single point aug-cc-pVTZ calculations.  You don't say if you are doing gas phase or solution phase calculations.  If you are doing PCM calculations this paper is interesting because of methods described to alter the cavity size for the anions and cations.
  But there is another problem even if you have good experimental data.  There are discussions in the literature  of whether vertical IP's in the literature are actually adiabatic IP's.  If this is a concern you should look at Hildenbrand, Int. J. Mass Spect. 2000, 197, 237.

  Regards, Dave Close.

-----Original Message-----
> From: owner-chemistry+closed==etsu.edu#ccl.net [mailto:owner-chemistry+closed==etsu.edu#ccl.net] On Behalf Of Scott Mckechnie jsm78|cam.ac.uk
Sent: Tuesday, October 15, 2013 6:43 AM
To: Close, David M.
Subject: CCL: Accurate vertical ionization energies


Sent to CCL by: "Scott  Mckechnie" [jsm78 a cam.ac.uk] Dear all,

I would like to compare vertical ionization energies obtained from DFT with highly accurate energies computed from a higher level method. I was hoping to get a sense of the accuracy of DFT ionization energies from different functionals and basis sets. I've noticed CCSD(T) is commonly used and I'm wondering what people would recommend. Also, any references would be much appreciated.

Best wishes,

Scotthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


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--
Anna Chrostowska Professeur des Universités Directeur de l’Ecole Doctorale Sciences Exactes et leurs Applications ED 211 ; Université de Pau et des Pays de l'Adour, Institut des Sciences Analytiques et de Physicochimie pour l’Environnement et les Matériaux IPREM, UMR CNRS 5254 ; Avenue de l’Université, 64000 PAU, France TEL +33 (0)5 59 40 75 80 ; +33 (0)5 59 40 74 12 PORTABLE +33603579675
--------------090506080400000705040803-- From owner-chemistry@ccl.net Fri Oct 18 10:43:00 2013 From: "=?UTF-8?B?UHJlZHJhZyBQZXRyb3ZpxIc=?= ppetrovic{=}chem.bg.ac.rs" To: CCL Subject: CCL:G: Problem with single point CCSD(T) Message-Id: <-49257-131018092710-27570-RtUHdgPHJRAIkBfWgbV7TA,server.ccl.net> X-Original-From: =?UTF-8?B?UHJlZHJhZyBQZXRyb3ZpxIc=?= Content-Type: multipart/alternative; boundary="------------050807070007050408000506" Date: Fri, 18 Oct 2013 15:26:56 +0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?UHJlZHJhZyBQZXRyb3ZpxIc=?= [ppetrovic-,-chem.bg.ac.rs] This is a multi-part message in MIME format. --------------050807070007050408000506 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear members, I have a problem with single point *CCSD(T)* calculations that I hope someone will be able to help with. I have been running *CCSD(T)* calculations on organometallic complex using Gaussian 09 with *aug-cc-pvdz-pp* basis set for metal and *aug-cc-pvdz* for other atoms, but calculation stops during the first iteration without any error message. When I tried to change the basis set for metal to*lanl2dz*, and leave *aug-cc-pvdz* on other atoms, calculation finishes without problems, but the value of the energy that I get is not good enough. I have tried changing the basis set on metal to *cc-pvdz-pp*, but this time calculation also stops at the same place. Here are the last few lines of the output file: ----------------------------------------------------------------------------------------------------------------- CIDS: MDV= 2684354560. Frozen-core window: NFC= 12 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Would need an additional 17492498439 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFDir 3 times, MxPair= 1064 NAB= 1596 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 532 NRAA= 0 NRBB= 0 NR= 1064. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat=1064 IRICut= 1330 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. DD1Dir: Pass 2 NRAB= 532 NRAA= 0 NRBB= 0 NR= 1064. DD1Dir: Pass 3 NRAB= 532 NRAA= 0 NRBB= 0 NR= 1064. ------------------------------------------------------------------------------------------------------------------ Does anyone have an idea what could be the problem, and how could I solve it? Thank you in advance, Predrag Petrović PhD student University of Belgrade, Serbia University of Strasbourg, France --------------050807070007050408000506 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit
Dear members,

I have a problem with single point CCSD(T) calculations that I hope someone 
will be able to help with.
I have been running CCSD(T) calculations on organometallic complex using
Gaussian 09 with aug-cc-pvdz-pp basis set for metal and aug-cc-pvdz
for other atoms, but calculation stops during the first iteration without 
any error message. 

When I tried to change the basis set for metal to lanl2dz, and leave aug-cc-pvdz
on other atoms, calculation finishes without problems, but the value of the energy
that I get is not good enough. 
I have tried changing the basis set on metal to cc-pvdz-pp, but this time calculation
also stops at the same place.

Here are the last few lines of the output file:
-----------------------------------------------------------------------------------------------------------------
 CIDS:  MDV=  2684354560.
 Frozen-core window:  NFC=  12 NFV=   0.
 IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
 Using DD3R+UMP44R for 1st iteration, S=T.
 Using DD4RQ for 2nd and later iterations.
 Would need an additional     17492498439 words for in-memory AO integral storage.
 CCSD(T)
 =======
 Iterations=  50 Convergence= 0.100D-06
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFDir   3 times, MxPair=      1064
 NAB=  1596 NAA=     0 NBB=     0 NumPrc=  8.
 DD1Dir:  Pass   1 NRAB=   532 NRAA=     0 NRBB=     0 NR=  1064.
 Integrals replicated using symmetry in FoFDir.
 MinBra= 0 MaxBra= 3 Meth= 1.
 IRaf=       0 NMat=1064 IRICut=    1330 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
 DD1Dir:  Pass   2 NRAB=   532 NRAA=     0 NRBB=     0 NR=  1064.
 DD1Dir:  Pass   3 NRAB=   532 NRAA=     0 NRBB=     0 NR=  1064.
------------------------------------------------------------------------------------------------------------------

Does anyone have an idea what could be the problem, and how could I solve it?

Thank you in advance,
Predrag Petrović
PhD student
University of Belgrade, Serbia 
University of Strasbourg, France
--------------050807070007050408000506-- From owner-chemistry@ccl.net Fri Oct 18 12:59:00 2013 From: "Mehdi Esrafili m_esrafili[A]yahoo.com" To: CCL Subject: CCL:G: Problem with single point CCSD(T) Message-Id: <-49258-131018125729-5655-Leig7+kJMImE33FdM0VFwg%server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="406169123-1052876451-1382115441=:95019" Date: Fri, 18 Oct 2013 09:57:21 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili%yahoo.com] --406169123-1052876451-1382115441=:95019 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Predrag Petrovi=C4=87;=0AYou may increase the memory (%mem) for your c= alculations. LANL2DZ has smaller number of basis functions relative to the = cc-pvdz--pp or aug-cc-pvdz-pp basis set. =0ASincerely,=0AMehdi=0A=0A=0A=C2= =A0=0A=C2=A0=0A------------------------------------------------------------= ------------------------------------------------------------------=C2=A0=C2= =A0=0A`The man who makes no mistakes does not usually make anything.'=0A=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Edward John Phelps (1822-1900= )=0A-----------------------------------------------------------------------= ------------------------------------------------------- =0AMehdi D. Esrafil= i, Ph.D.=0AAssistant Professor of Physical Chemistry=C2=A0=0ACurrent addres= s:=C2=A0Department of Chemistry, =0AFaculty of Basic Sciences,University of= =0AMaragheh, Iran. =0AE-mail 1:m_esrafili[*]yahoo.com=0AE-mail 2: esrafili[*]ma= ragheh.ac.ir=0A------------------------------------------------------------= ------------------------------------------------------------------ =0A=0A= =0A=0AOn Friday, October 18, 2013 7:28 PM, Predrag Petrovi=C4=87 ppetrovic{= =3D}chem.bg.ac.rs wrote:=0A =0ADear members,=0A= =0AI have a problem with single point CCSD(T) calculations that I hope some= one=C2=A0=0Awill be able to help with.=0AI have been running CCSD(T) calcul= ations on organometallic complex using=0AGaussian 09 with aug-cc-pvdz-pp ba= sis set for metal and aug-cc-pvdz=0Afor other atoms, but calculation stops = during the first iteration=0A without=C2=A0=0Aany error message.=C2=A0= =0A=0AWhen I tried to change the basis set for metal tolanl2dz, and leave a= ug-cc-pvdz=0Aon other atoms, calculation finishes without problems, but the= =0A value of the energy=0Athat I get is not good enough.=C2=A0=0AI hav= e tried changing the basis set on metal to=C2=A0cc-pvdz-pp, but this time c= alculation =0Aalso stops at the same place.=0A=0AHere are the=C2=A0last few= lines=C2=A0of the output file:=0A-----------------------------------------= ------------------------------------------------------------------------=0A= =0A=C2=A0CIDS: =C2=A0MDV=3D =C2=A02684354560.=0A=C2=A0Frozen-core window: = =C2=A0NFC=3D =C2=A012 NFV=3D =C2=A0 0.=0A=C2=A0IFCWin=3D0 IBDFC=3D1 NFBD=3D= =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 0 NFCmp=3D =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 0 N= FFFC=3D =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 0=0A=C2=A0Using DD3R+UMP44R for 1st i= teration, S=3DT.=0A=C2=A0Using DD4RQ for 2nd and later iterations.=0A=C2=A0= Would need an additional =C2=A0 =C2=A0 17492498439 words for in-memory AO i= ntegral storage.=0A=C2=A0CCSD(T)=0A=C2=A0=3D=3D=3D=3D=3D=3D=3D=0A=C2=A0Iter= ations=3D =C2=A050 Convergence=3D 0.100D-06=0A=C2=A0Iteration Nr. =C2=A0 1= =0A=C2=A0**********************=0A=C2=A0DD1Dir will call FoFDir =C2=A0 3 ti= mes, MxPair=3D =C2=A0 =C2=A0 =C2=A01064=0A=C2=A0NAB=3D =C2=A01596 NAA=3D = =C2=A0 =C2=A0 0 NBB=3D =C2=A0 =C2=A0 0 NumPrc=3D =C2=A08.=0A=C2=A0DD1Dir: = =C2=A0Pass =C2=A0 1 NRAB=3D =C2=A0 532 NRAA=3D =C2=A0 =C2=A0 0 NRBB=3D =C2= =A0 =C2=A0 0 NR=3D =C2=A01064.=0A=C2=A0Integrals replicated using symmetry = in FoFDir.=0A=C2=A0MinBra=3D 0 MaxBra=3D 3 Meth=3D 1.=0A=C2=A0IRaf=3D =C2= =A0 =C2=A0 =C2=A0 0 NMat=3D1064 IRICut=3D =C2=A0 =C2=A01330 DoRegI=3DT DoRa= fI=3DT ISym2E=3D 2 JSym2E=3D2.=0A=C2=A0DD1Dir: =C2=A0Pass =C2=A0 2 NRAB=3D = =C2=A0 532 NRAA=3D =C2=A0 =C2=A0 0 NRBB=3D =C2=A0 =C2=A0 0 NR=3D =C2=A01064= .=0A=C2=A0DD1Dir: =C2=A0Pass =C2=A0 3 NRAB=3D =C2=A0 532 NRAA=3D =C2=A0 =C2= =A0 0 NRBB=3D =C2=A0 =C2=A0 0 NR=3D =C2=A01064.=0A-------------------------= ---------------------------------------------------------------------------= --------------=0A=0ADoes anyone have an idea what could be the problem, and= how could=0A I solve it?=0A=0AThank you in advance,=0APredrag Petrovi= =C4=87=0APhD student=0AUniversity of Belgrade, Serbia=C2=A0=0AUniversity of= Strasbourg, France --406169123-1052876451-1382115441=:95019 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Predrag Petrovi=C4=87;
You may increase the memory (%= mem) for your calculations. LANL2DZ has smaller number of basis functions r= elative to the cc-pvdz--pp or aug-cc-pvdz-pp basis set.
Sincerely,
M= ehdi

 
 
= ---------= ---------------------------------------------------------------------------= ------------------------------------------  
`The man who= makes no mistakes does not usually make anything.'
          &nb= sp;            =            Edward John Ph= elps (1822-1900)
--------------------------------------------------= ---------------------------------------------------------------------------= -
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chem= istry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran. <= /div>
E-mail 1: m_esrafili[*]yahoo.com
E-mail 2: esrafi= li[*]maragheh.ac.ir
----------------------------------------------------------------------= --------------------------------------------------------


<= div style=3D"font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, = Lucida Grande, sans-serif; font-size: 12pt;">
On Fri= day, October 18, 2013 7:28 PM, Predrag Petrovi=C4=87 ppetrovic{=3D}chem.bg.ac.rs <owner-chemistry[*]ccl.= net> wrote:
=0A =0A =0A =0A
=0A
Dear members,
=0A
=0A I have a probl= em with single point CCSD(T) calculations=0A that I hope someon= e 
=0A = will be able to help with.
=0A I have been running CCSD(T) calculations on organometallic=0A complex using
=0A Gaussian= 09 with aug-cc-pvdz-pp basis set for metal and aug-cc-pvdz=0A for other atoms, but calculation stops during the first iteratio= n=0A without <= /span>
=0A any error message. 
=0A
=0A When I tried to change = the basis set for metal to lanl2dz,=0A and leave aug-cc-pvdz=
=0A on other atoms, calculation finishes without problems, but= the=0A value of the energy
=0A that I get is not good enough.=  
=0A = I have tried changing the basis set on metal to cc-pvdz-pp, but t= his time calculation
=0A also stops at the same place.=0A
=0A Here are the la= st few lines of the output file:
= =0A
------------------------= ---------------------------------------------------------------------------= --------------
=0A
 CIDS:  MDV=3D  2684354560.
= =0A
 Frozen-core window:  NFC=3D  12 NFV=3D=0A &= nbsp; 0.
=0A
 IFCWin=3D0 IBDFC=3D1 NFBD=3D     0 =     0=0A NFCmp=3D     0     0 NFFFC=3D=     0     0
=0A
 Using DD3R+UMP44R for = 1st=0A iteration, S=3DT.
=0A
 Using DD4RQ for 2nd and= later=0A iterations.
=0A
 Would need an additional &= nbsp;  =0A 17492498439 words for in-memory AO integral storage.=
=0A
 CCSD(T)
=0A
 =3D=3D=3D=3D=3D=3D=3D=0A
 Iterations=3D  50 Convergence=3D=0A 0.100D-06=0A
 Iteration Nr.   1
=0A
 *************= *********
=0A
 DD1Dir will call FoFDir   3 times,=0A = MxPair=3D      1064
=0A
 NAB=3D  15= 96 NAA=3D     0 NBB=3D     0=0A NumPrc=3D  = 8.
=0A
 DD1Dir:  Pass   1 NRAB=3D   532 NRAA= =3D=0A     0 NRBB=3D     0 NR=3D  1064.=0A
 Integrals replicated using symmetry=0A in FoFDir.=0A
 MinBra=3D 0 MaxBra=3D 3 Meth=3D 1.
=0A
 I= Raf=3D       0 NMat=3D1064 IRICut=3D  =0A  = 1330 DoRegI=3DT DoRafI=3DT ISym2E=3D 2 JSym2E=3D2.
=0A
 DD1D= ir:  Pass   2 NRAB=3D   532 NRAA=3D=0A     = 0 NRBB=3D     0 NR=3D  1064.
=0A
 DD1Dir: &nb= sp;Pass   3 NRAB=3D   532 NRAA=3D=0A     0 NRBB= =3D     0 NR=3D  1064.
=0A-----------------------------= ---------------------------------------------------------------------------= ----------
=0A
=0A Does anyone have an idea what could be = the problem, and how could=0A I solve it?
=0A
=0A Tha= nk you in advance,
=0A Predrag Petrovi=C4=87
=0A PhD studen= t
=0A University of Belgrade, Serbia 
=0A University of Strasbourg, Fra= nce
=0A
=0A=0A


--406169123-1052876451-1382115441=:95019-- From owner-chemistry@ccl.net Fri Oct 18 14:16:00 2013 From: "Ron - Elber ron.elber#gmail.com" To: CCL Subject: CCL: School on Molecular Kinetics Message-Id: <-49259-131018133309-20935-iiLpZ8r0CjdRxh8jsZ+tTg~!~server.ccl.net> X-Original-From: "Ron - Elber" Date: Fri, 18 Oct 2013 13:33:08 -0400 Sent to CCL by: "Ron - Elber" [ron.elber[]gmail.com] Dear Colleague, We would like to bring to your attention the School of Molecular Kinetics to be held in Telluride 7/14 to 7/18/2014. http://www.telluridescience.org/meetings/workshop-details?wid=472 We include a description below. At present we have no travel support to offer. The school is planned for graduate students and postdoctoral fellows. We will appreciate if you could forward this e-mail to potential candidates. Interested students should contact ron*o*ices.utexas.edu before registering at Telluride web site. Sincerely, Ron Elber and Dmitrii E Makarov School of Molecular Kinetics Understanding kinetics is essential for the elucidation of molecular processes in atmospheric sciences, chemical reactors, condensed phase chemistry, and biochemical reactions. This school is focused on the theory, algorithms, simulations methods, and analysis of molecular kinetics in the liquid phase. It provides a comprehensive coverage of the foundations of rate theory. Modern approaches to the study of kinetics, which routinely combine the use of computer simulations with analytic analysis, are covered as well. Topics to be covered include: (i) Stochastic processes: Langevin dynamics, Fokker-Planck Equation, Path Integral formulation, Generalized Langevin Equation, (ii) Crossing barriers: Transition State Theory, Kramers equation, Grote-Hynes theory, Transmission Coefficient, Dominant Paths, (iii) Simulation techniques: Kinetic Monte Carlo, Molecular Dynamics, Umbrella Sampling and Generalized Ensembles, (iv) Enhanced Sampling Techniques for Kinetics: Transition Interface Sampling, Forward Flux, Weighted Ensembles, and Milestoning. (v) Analyzing the results of simulations: Committors, Markov State Models, Transition Path Theory and Milestoning graphs, and Maxflux pathways. Ron Elber ron*o*ices.utexas.edu University of Texas at Austin Department of Chemistry and Institute for Computational ENgineering and Sciences From owner-chemistry@ccl.net Fri Oct 18 14:51:00 2013 From: "Dr. Robin Haunschild H|,|unschild.de" To: CCL Subject: CCL:G: Problem with single point CCSD(T) Message-Id: <-49260-131018135236-30051-Xon7r69pDpi2ERfdZnr/yg[A]server.ccl.net> X-Original-From: "Dr. Robin Haunschild" Content-Type: multipart/alternative; boundary="----J85NFZUTQJ8P84EYRJXJUZAJD7HLQ6" Date: Fri, 18 Oct 2013 19:52:27 +0200 MIME-Version: 1.0 Sent to CCL by: "Dr. Robin Haunschild" [H[-]unschild.de] ------J85NFZUTQJ8P84EYRJXJUZAJD7HLQ6 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8 Dear Predrag, The CCSD(T)/aug-cc-pVDZ-PP energy won't be significantly bet= ter than the one with LanL2DZ=2E You will need at least a triple-zeta basi= s set (the larger the better) to obtain a reasonable CCSD(T) energy=2E Be= st regards, Robin "Mehdi Esrafili m_esrafili[A]yahoo=2Ecom" schrieb: >Dear Predrag Petrovi=C4=87; >You may increase th= e memory (%mem) for your calculations=2E LANL2DZ has >smaller number of bas= is functions relative to the cc-pvdz--pp or >aug-cc-pvdz-pp basis set=2E >= Sincerely, >Mehdi > > >=C2=A0 >=C2=A0 >------------------------------------= ---------------------------------------------------------------------------= ---------------=C2=A0=C2=A0 >`The man who makes no mistakes does not usuall= y make anything=2E' >=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Edwar= d John Phelps (1822-1900) >------------------------------------------------= ---------------------------------------------------------------------------= --- > >Mehdi D=2E Esrafili, Ph=2ED=2E >Assistant Professor of Physical Chem= istry=C2=A0 >Current address:=C2=A0Department of Chemistry, >Faculty of Ba= sic Sciences,University of >Maragheh, Iran=2E >E-mail 1:m_esrafili =2E=2E = yahoo=2Ecom >E-mail 2: esrafili =2E=2E maragheh=2Eac=2Eir >----------------= ---------------------------------------------------------------------------= ----------------------------------- > > > > >On Friday, October 18, 2013 7:= 28 PM, Predrag Petrovi=C4=87 >ppetrovic{=3D}chem=2Ebg=2Eac=2Ers wrote: > >Dear members, > >I have a problem with s= ingle point CCSD(T) calculations that I hope >someone=C2=A0 >will be able t= o help with=2E >I have been running CCSD(T) calculations on organometallic = complex >using >Gaussian 09 with aug-cc-pvdz-pp basis set for metal and aug= -cc-pvdz >for other atoms, but calculation stops during the first iteration= > without=C2=A0 >any error message=2E=C2=A0 > >When I tried to change= the basis set for metal tolanl2dz, and leave >aug-cc-pvdz >on other atoms,= calculation finishes without problems, but the > value of the energy = >that I get is not good enough=2E=C2=A0 >I have tried changing the basis se= t on metal to=C2=A0cc-pvdz-pp, but this >time calculation >also stops at t= he same place=2E > >Here are the=C2=A0last few lines=C2=A0of the output fil= e: >-----------------------------------------------------------------------= ------------------------------------------ > >=C2=A0CIDS: =C2=A0MDV=3D =C2= =A02684354560=2E >=C2=A0Frozen-core window: =C2=A0NFC=3D =C2=A012 NFV=3D = =C2=A0 0=2E >=C2=A0IFCWin=3D0 IBDFC=3D1 NFBD=3D =C2=A0 =C2=A0 0 =C2=A0 =C2= =A0 0 NFCmp=3D =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 0 NFFFC=3D =C2=A0 =C2=A0 0 =C2= =A0 =C2=A0 >0 >=C2=A0Using DD3R+UMP44R for 1st iteration, S=3DT=2E >=C2=A0U= sing DD4RQ for 2nd and later iterations=2E >=C2=A0Would need an additional = =C2=A0 =C2=A0 17492498439 words for in-memory AO >integral storage=2E >=C2= =A0CCSD(T) >=C2=A0=3D=3D=3D=3D=3D=3D=3D >=C2=A0Iterations=3D =C2=A050 Conve= rgence=3D 0=2E100D-06 >=C2=A0Iteration Nr=2E =C2=A0 1 >=C2=A0**************= ******** >=C2=A0DD1Dir will call FoFDir =C2=A0 3 times, MxPair=3D =C2=A0 = =C2=A0 =C2=A01064 >=C2=A0NAB=3D =C2=A01596 NAA=3D =C2=A0 =C2=A0 0 NBB=3D = =C2=A0 =C2=A0 0 NumPrc=3D =C2=A08=2E >=C2=A0DD1Dir: =C2=A0Pass =C2=A0 1 NRA= B=3D =C2=A0 532 NRAA=3D =C2=A0 =C2=A0 0 NRBB=3D =C2=A0 =C2=A0 0 NR=3D =C2= =A01064=2E >=C2=A0Integrals replicated using symmetry in FoFDir=2E >=C2=A0M= inBra=3D 0 MaxBra=3D 3 Meth=3D 1=2E >=C2=A0IRaf=3D =C2=A0 =C2=A0 =C2=A0 0 N= Mat=3D1064 IRICut=3D =C2=A0 =C2=A01330 DoRegI=3DT DoRafI=3DT ISym2E=3D 2 >J= Sym2E=3D2=2E >=C2=A0DD1Dir: =C2=A0Pass =C2=A0 2 NRAB=3D =C2=A0 532 NRAA=3D = =C2=A0 =C2=A0 0 NRBB=3D =C2=A0 =C2=A0 0 NR=3D =C2=A01064=2E >=C2=A0DD1Dir: = =C2=A0Pass =C2=A0 3 NRAB=3D =C2=A0 532 NRAA=3D =C2=A0 =C2=A0 0 NRBB=3D =C2= =A0 =C2=A0 0 NR=3D =C2=A01064=2E >-----------------------------------------= ------------------------------------------------------------------------- >= >Does anyone have an idea what could be the problem, and how could > = I solve it? > >Thank you in advance, >Predrag Petrovi=C4=87 >PhD student >U= niversity of Belgrade, Serbia=C2=A0 >University of Strasbourg, France -- = Sent from my Xperia Tablet Z ------J85NFZUTQJ8P84EYRJXJUZAJD7HLQ6 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Predrag,

The CCSD(T)/aug-cc-pVDZ-PP = energy won't be significantly better than the one with LanL2DZ=2E
<= br> You will need at least a triple-zeta basis set (the larger the better) = to obtain a reasonable CCSD(T) energy=2E


Best regards,
Robin



"Mehdi Esrafili m= _esrafili[A]yahoo=2Ecom" <owner-= chemistry:ccl=2Enet> schrieb:
Dear Predrag Petrovi=C4=87;
You may increase the m= emory (%mem) for your calculations=2E LANL2DZ has smaller number of basis f= unctions relative to the cc-pvdz--pp or aug-cc-pvdz-pp basis set=2E
S= incerely,
Mehdi

 
 
----------------------------------------------------------------= --------------------------------------------------------------  <= /font>
`The man who makes no mistakes does not usually make anything=2E'
           &n= bsp;            = ;          Edward John Phelps = (1822-1900)
-------------------------------------------------------= ----------------------------------------------------------------------- Mehdi D=2E Esrafili, Ph=2ED=2E
Assistant Professor of Physical C= hemistry 
Current address: Department of Chemistry, <= /font>
Faculty of Basic Sciences,University of
Maragheh, Iran=2E <= /font>
E-mail 1: m_= esrafili =2E=2E yahoo=2Ecom
E-m= ail 2: esrafili =2E=2E maragheh=2Eac=2Eir
-------------= ---------------------------------------------------------------------------= --------------------------------------


On Friday, October 1= 8, 2013 7:28 PM, Predrag Petrovi=C4=87 ppetrovic{=3D}chem=2Ebg=2Eac=2Ers <owner-chemist= ry =2E=2E ccl=2Enet> wrote:
Dear members,

I have a probl= em with single point CCSD(T) calculations that I hope someone<= span class=3D"yiv6749483940Apple-converted-space"> 
= will be able to help with=2E
I have been running CCSD(T) calculations on organometallic complex using
Gaussian 0= 9 with aug-cc-pvdz-pp basis set for metal and aug-cc-pvdz
for other atoms, but calculation stops during the first iteration = without 
any error message=2E 

When I tried to change th= e basis set for metal to lanl2dz, and leave aug-cc-pvdz=
on other atoms, calculation finishes without problems, but the= value of the energy
that I get is not good enough=2E 
I = have tried changing the basis set on metal to cc-pvdz-pp, but this = time calculation
also stops at the same place=2E

Here are the last= few lines of the output file:
=
------------------------------------= ---------------------------------------------------------------------------= --
 CIDS:  MDV=3D  2684354560=2E
 Froze= n-core window:  NFC=3D  12 NFV=3D   0=2E
=
&nb= sp;IFCWin=3D0 IBDFC=3D1 NFBD=3D     0     0 NFC= mp=3D     0     0 NFFFC=3D     0    = ; 0
 Using DD3R+UMP44R for 1st iteration, S=3DT=2E
 Using DD4RQ for 2nd and later iterations=2E
=
&nbs= p;Would need an additional     17492498439 words for in-m= emory AO integral storage=2E
 CCSD(T)
 =3D=3D=3D= =3D=3D=3D=3D
 Iterations=3D  50 Convergence=3D 0= =2E100D-06
 Iteration Nr=2E   1
 ***********= ***********
 DD1Dir will call FoFDir   3 times, M= xPair=3D      1064
 NAB=3D  1596 NAA=3D &n= bsp;   0 NBB=3D     0 NumPrc=3D  8=2E
=
&= nbsp;DD1Dir:  Pass   1 NRAB=3D   532 NRAA=3D   =   0 NRBB=3D     0 NR=3D  1064=2E
 Integral= s replicated using symmetry in FoFDir=2E
 MinBra=3D 0 = MaxBra=3D 3 Meth=3D 1=2E
 IRaf=3D       0 NMat= =3D1064 IRICut=3D    1330 DoRegI=3DT DoRafI=3DT ISym2E=3D= 2 JSym2E=3D2=2E
 DD1Dir:  Pass   2 NRAB=3D   5= 32 NRAA=3D     0 NRBB=3D     0 NR=3D  1064= =2E
 DD1Dir:  Pass   3 NRAB=3D   532 NRAA=3D =     0 NRBB=3D     0 NR=3D  1064=2E
---= ---------------------------------------------------------------------------= ------------------------------------

Does anyone h= ave an idea what could be the problem, and how could I solve it?

Thank you in advance,
Predrag Petrovi=C4= =87
PhD student
University of Belgrade, Serbia 
Uni= versity of Strasbourg, France



--
Sent from my Xper= ia Tablet Z ------J85NFZUTQJ8P84EYRJXJUZAJD7HLQ6-- From owner-chemistry@ccl.net Fri Oct 18 15:26:00 2013 From: "Emilio Xavier Esposito emilio.esposito _ gmail.com" To: CCL Subject: CCL: NVIDIA GPU Award for Best GPU Poster (COMP; Dallas; spring 2014) Message-Id: <-49261-131018135512-31048-fMV1NfEcrooZpTS2KJuM4g!A!server.ccl.net> X-Original-From: Emilio Xavier Esposito Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Fri, 18 Oct 2013 13:54:43 -0400 MIME-Version: 1.0 Sent to CCL by: Emilio Xavier Esposito [emilio.esposito%gmail.com] The COMP Division is proud to announce The NVIDIA GPU Award for Best GPU Poster for the Dallas ACS meeting (March 16-20, 2014). The NVIDIA GPU Award rewards those researchers who have demonstrated outstanding computational chemistry research carried-out using a GPU, whether; (1) programming new GPU-accelerated algorithms or (2) performing simulations with a GPU-accelerated software application, e.g., AMBER, NAMD, GROMACS, LAMMPS, TeraChem, GAMESS or other computational chemistry packages or (3) both. More information including guidelines can be found here: **Abstracts submission closes at 11pm US Central time on Tuesday, October 22, 2013.** To submit an abstract, please go to http://abstracts.acs.org and login with your ACS ID. If you do not have an ACS ID, please follow the 'Registering is easy' link below the login boxes to get an ACS ID. Once you have logged in: - Click the ‘247th ACS National Meeting, Dallas, TX’ link - Click the ‘Submit An Abstract’ link - This link takes you to a listing of all the Divisions. Click the blue box next to COMP to see all of the symposia being organized by COMP. - Click on the ‘NVIDIA GPU Award (Poster)’ entry. This highlights the NVIDIA GPU Award. - Click the 'Save' button under the list to move to the 'Instructions' page. - Go to the bottom of the 'Instructions' page and click the 'Next' button. - Enter your author(s) and institution(s) information, title, and abstract. Please contact Emilio Xavier Esposito (emilio.esposito AT gmail.com) for more information or if you have any questions. Good luck! The COMP Programming Board Emilio Xavier Esposito Michael Feig Maciej Haranczyk Eric V Patterson Yufeng Jane Tseng Scott A Wildman Follow us on Twitter! http://twitter.com/acsCOMPprog From owner-chemistry@ccl.net Fri Oct 18 18:45:00 2013 From: "Susi Lehtola susi.lehtola+/-alumni.helsinki.fi" To: CCL Subject: CCL: Problem with single point CCSD(T) Message-Id: <-49262-131018162300-30468-kEJd5ZsaOPQsBwoekLX4eg|,|server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Fri, 18 Oct 2013 23:22:53 +0300 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola:alumni.helsinki.fi] On Fri, 18 Oct 2013 19:52:27 +0200 "Dr. Robin Haunschild H|,|unschild.de" wrote: > Dear Predrag, > > The CCSD(T)/aug-cc-pVDZ-PP energy won't be significantly better than the one with LanL2DZ. > > You will need at least a triple-zeta basis set (the larger the better) to obtain a reasonable CCSD(T) energy. Sure. But aug-cc-pVDZ-PP should be *way* better than LANL2DZ, because the cc-pVXZ series already has polarization functions, while LANL2DZ doesn't have any and as such really shouldn't be used for anything serious. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Postdoctoral researcher susi.lehtola=alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola=alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto ---------------------------------------------------------------