From owner-chemistry@ccl.net Fri Sep 14 00:27:00 2012 From: "Mark Zottola mzottola- -gmail.com" To: CCL Subject: CCL:G: Basis set Message-Id: <-47595-120913102254-22311-pSW5TVuO/oW7WPUf2+M8+Q . server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=20cf300fb31978446e04c9960a13 Date: Thu, 13 Sep 2012 10:22:44 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola[*]gmail.com] --20cf300fb31978446e04c9960a13 Content-Type: text/plain; charset=ISO-8859-1 You may want to look at the contents of the following web page: http://www.gaussian.com/g_tech/g_ur/k_td.htm You should also look in the testing files for td dft. A similar approach can be taken if you are using GAMESS or other QM software codes. On Thu, Sep 13, 2012 at 4:10 AM, polosan silviu spol68(a)yahoo.com < owner-chemistry[-]ccl.net> wrote: > Dear Colleagues, > > How it looks the input file for adiabatic TD-DFT? > Thank you. > > Dr. Silviu POLOSAN > National Institute of Materials Physics > e-mails: silv]^[infim.ro > > --- On *Thu, 9/13/12, Sergio Manzetti sergio.manzetti%%gmx.com > * wrote: > > > From: Sergio Manzetti sergio.manzetti%%gmx.com > Subject: CCL: Basis set > To: "Polosan, Silviu Pavel " > Date: Thursday, September 13, 2012, 10:08 AM > > > SDD basis set, accordingly to default. However there are more accurate > basis sets at: > > http://www.emsl.pnl.gov/forms/basisform.html > > Best wishes > > Sergio > > ----- Original Message ----- > > From: quantum chem qchem66++gmail.com > Sent: 09/13/12 04:36 AM > To: Manzetti, Sergio > Subject: CCL: Basis set > > Sent to CCL by: "quantum chem" [qchem66!A!gmail.com] Dear members, I > would very much appreciate if anyone can let me know the exact/correct way > of choosing a basis set for a DFT calculation.The system for study involves > monomers/dimners of Ge/Se/As. regards thanks in advance to all qchttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary167041347520113209944 > Content-Type: text/html; charset="utf-8" > Content-Transfer-Encoding: quoted-printable > > SDD > basi= > s set, accordingly to default. However there are more accurate basis sets > a= > t:
=20 >
=20 > http://www.emsl.pnl.gov/forms/basisform.html
=20 >
=20 > Best wishes
=20 >
=20 > Sergio
=20 >
=20 >

=20 > =C2=A0

=20 >
margin= > -left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type= > =3D"cite">=20 >

=20 > style=3D"font-size:12px">----- = > Original Message -----

=20 >

=20 > style=3D"font-size:12px">From: = > quantum chem qchem66++gmail.com

=20 >

=20 > style=3D"font-size:12px">Sent: = > 09/13/12 04:36 AM

=20 >

=20 > style=3D"font-size:12px">To: Ma= > nzetti, Sergio

=20 >

=20 > style=3D"font-size:12px">Subjec= > t: CCL: Basis set

=20 >
=20 >
=20 >
=20 > 
 font-size:11=
> ;pre">=20
> Sent to CCL by: "quantum  chem" [qchem66!A!gmail.com]=20
> Dear members,=20
>                I would very much appreciate if anyone can let me know the=
> =20
> exact/correct way of choosing a basis set for a DFT calculation.The system
> =
> for=20
> study involves monomers/dimners of Ge/Se/As.=20
> regards=20
> thanks in advance to all=20
> qc=20
>
>
>
> -=3D This is automatically added to each message by the mailing script
> =3D-=
> =20=20=20=20=20=20=20=20
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> Subscribe/Unsubscribe:=20=20=20
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=20 > =C2=A0

=20 > > > --20cf300fb31978446e04c9960a13 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable You may want to look at the contents of the following web page:

You should also look in= the testing files for td dft.

A similar approach can be taken if you are using GAMESS= or other QM software codes.

On Thu, Sep = 13, 2012 at 4:10 AM, polosan silviu spol68(a)y= ahoo.com <owner-chemistry[-]ccl.net> wrote:
Dear = Colleagues,
=A0
How it=A0looks the input file for adiabatic TD-DFT?
Thank you.

Dr. Silviu POLOSAN
National Institute of Material= s Physics
e-mails: silv]^[= infim.ro

--- On Thu, 9/13/12, Sergio Manzetti sergio.manzetti= %%gmx.com <owner-che= mistry]^[ccl.net> wrote:

From: Sergio Manzetti sergio.manzetti%%gmx.com <owner-chemistry]^[ccl.net>
Subject: CCL: Basis set
To: "Polosan, Silviu Pavel " <spol6= 8]^[yahoo.com>
Dat= e: Thursday, September 13, 2012, 10:08 AM


SDD basis set, accordingly to default. However there are more accurate= basis sets at:

http://www.emsl.pnl.gov/forms/basisform.html

Best wishes

Sergio

----- Original Message -----
> F= rom: quantum chem qchem66++g= mail.com
Sent: 09/13/12 04:36 AM
To: Manzetti, Sergio
Subject= : CCL: Basis set

Sent to CCL by: "quantum chem" [qchem66!A!gmail.com] Dear members, I would very much = appreciate if anyone can let me know the exact/correct way of choosing a ba= sis set for a DFT calculation.The system for study involves monomers/dimner= s of Ge/Se/As. regards thanks in advance to all qchttp://www.ccl.net/cgi-bin/ccl/send_ccl= _messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spam= mers.txt--=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary167041347520113209944
Content-Type: text/html; charset=3D"utf-8"
Content-Transfer-En= coding: quoted-printable

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http://www.emsl.pnl.gov/forms/b= asisform.html<br />=3D20
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<br />=3D20
Sergio<br />=3D20
<br />=3D20
<p = style=3D3D"margin:0px; padding:0px;" >=3D20
=A0=A0=A0 =3DC2= =3DA0</p>=3D20
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Original Message -----</span></span></p>=3D20
=A0=A0= =A0 <p style=3D3D"margin:0px; padding:0px;" >=3D20
=A0= =A0=A0 =A0=A0=A0 <span style=3D3D"font-family:Verdana"><= span style=3D3D"font-size:12px">From: =3D
quantum chem qchem66++gmail.= com</span></span></p>=3D20
=A0=A0=A0 <p style= =3D3D"margin:0px; padding:0px;" >=3D20
=A0=A0=A0 =A0=A0=A0 = <span style=3D3D"font-family:Verdana"><span style=3D3D&q= uot;font-size:12px">Sent: =3D
09/13/12 04:36 AM</span></span></p>=3D20
=A0=A0=A0 <= ;p style=3D3D"margin:0px; padding:0px;" >=3D20
=A0=A0=A0 = =A0=A0=A0 <span style=3D3D"font-family:Verdana"><span style=3D3D"font= -size:12px">To: Ma=3D
nzetti, Sergio </span></span>&= lt;/p>=3D20
=A0=A0=A0 <p style=3D3D"margin:0px; padding:0px;&= quot; >=3D20
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=A0=A0=A0 <div>=3D20
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Sent to CCL by: "quantum=A0 chem"= [qchem66!A!gmail.com]= =3D20
Dear members,=3D20
=A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A0I would very much ap= preciate if anyone can let me know the=3D
=3D20
exact/correct way of = choosing a basis set for a DFT calculation.The system =3D
for=3D20
study involves monomers/dimners of Ge/Se/As.=3D2= 0
regards=3D20
thanks in advance to all=3D20
qc=3D20


-=3D3D This is automatically added to each message by the mailing script = =3D3D-=3D
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=

--20cf300fb31978446e04c9960a13-- From owner-chemistry@ccl.net Fri Sep 14 01:02:00 2012 From: "Daniele Gianni daniele.gianni(0)gmail.com" To: CCL Subject: CCL: CfP: 3rd International Workshop on Model-driven Approaches for Simulation Engineering (Mod4Sim13) part of the Symposium on Theory of Modeling and Simulation SCS SpringSim 2013) Message-Id: <-47596-120913174951-25900-HEJAzWVahPRiXnzZwJJNdg#server.ccl.net> X-Original-From: Daniele Gianni Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Thu, 13 Sep 2012 23:49:43 +0200 MIME-Version: 1.0 Sent to CCL by: Daniele Gianni [daniele.gianni|a|gmail.com] ################################################################# CALL FOR PAPERS 3rd International Workshop on Model-driven Approaches for Simulation Engineering part of the Symposium on Theory of Modeling and Simulation (SCS SpringSim 2013) ################################################################# April 7-10, 2013, San Diego, CA (USA) http://www.sel.uniroma2.it/Mod4Sim13 ################################################################# # Papers Due: *** November 1, 2012 *** # Accepted papers will be published in the conference proceedings # and archived in the ACM Digital Library. ################################################################# The workshop aims to bring together experts in model-based, model-driven and software engineering with experts in simulation methods and simulation practitioners, with the objective to advance the state of the art in model-driven simulation engineering. Model-driven engineering approaches provide considerable advantages to software systems engineering activities through the provision of consistent and coherent models at different abstraction levels. As these models are in a machine readable form, model-driven engineering approaches can also support the exploitation of computing capabilities for model reuse, programming code generation, and model checking, for example. The definition of a simulation model, its software implementation and its execution platform form what is known as simulation engineering. As simulation systems are mainly based on software, these systems can similarly benefit from model-driven approaches to support automatic software generation, enhance software quality, and reduce costs, development effort and time-to-market. Similarly to systems and software engineering, simulation engineering can exploit the capabilities of model-driven approaches by increasing the abstraction level in simulation model specifications and by automating the derivation of simulator code. Further advantages can be gained by using modeling languages, such as UML and SysML – but not exclusively those. For example, modeling languages can be used for descriptive modeling (to describe the system to be simulated), for analytical modeling (to specify analytically the simulation of the same system), and for implementation modeling (to define the respective simulator). A partial list of topics of interest includes: * model-driven simulation engineering processes * requirements modeling for simulation * domain specific languages for modeling and simulation * model transformations for simulation model building * model transformations for simulation model implementation * model-driven engineering of distributed simulation systems * relationship between metamodeling standards (e.g., MOF, Ecore) and distributed simulation standards (e.g., HLA, DIS) * metamodels for simulation reuse and interoperability * model-driven technologies for different simulation paradigms (discrete event simulation, multi-agent simulation, sketch-based * simulation, etc.) * model-driven methods and tools for performance engineering of simulation systems * simulation tools for model-driven software performance engineering * model-driven technologies for simulation verification and validation * model-driven technologies for data collection and analysis * model-driven technologies for simulation visualization * Executable UML * Executable Architectures * SysML / Modelica integration * Simulation Model Portability and reuse * model-based systems verification and validation * simulation for model-based systems engineering To stimulate creativity, however, the workshop maintains a wider scope and welcomes contributions offering original perspectives on model-driven engineering of simulation systems. +++++++++++++++++++++++++++++++++++ On-Line Submissions and Publication +++++++++++++++++++++++++++++++++++ We invite paper submissions in three forms: 1. Full paper (max 8 pages), describing innovative research results. These papers are eligible for the best paper award and may be invited for an extended version in a special issue of the SCS SIMULATION journal. 2. Work-in-progress paper (max 6 pages), describing novel research ideas and promising work that have not yet been fully evaluated. 3. Short paper (max 6 pages), describing industrial and hands-on experience on any relevant area (i.e. military, government, space, etc.). All the papers must be submitted through the SCS conference management systems (http://www.softconf.com/scs/DEVS13/) and select the Mod4Sim track. The submissions must be in PDF format and conform to the SCS conference template (Word template is available at http://www.scs.org/upload/documents/templates/ConferenceSubmissionWORDTemplate.doc , guidelines are available at http://www.scs.org/PDFs/formattingkit.pdf). All the submitted papers must be original and not submitted else where. Submitted papers will be peer reviewed with respect to their quality, originality and relevance. The authors of the accepted papers must register in advance for inclusion of their paper in the conference proceedings. Authors of accepted papers will be invited to update their papers basing on the reviews, before providing the camera ready. All accepted papers will be included in the conference proceedings and archived in both the ACM Digital Library. However, **only** accepted **full papers** will be printed in hard copy. Authors may contact the organizers for expression of interest and content appropriateness at any time. +++++++++++++++ Important Dates +++++++++++++++ * Submission Deadline: November 1, 2012 * Decision to paper authors: January 10, 2013 * Camera ready due: February 5, 2013 * Conference dates: April 7-10, 2013 ++++++++++++++++++++ Organizing Committee ++++++++++++++++++++ * Andrea D'Ambrogio - University of Rome TorVergata, Italy * Daniele Gianni - European Space Agency, The Netherlands +++++++++++++++++ Program Committee +++++++++++++++++ * Steffen Becker - University of Paderborn, Germany * Paolo Bocciarelli - University of Rome TorVergata, Italy * David Chen - Univeristy of Bordeaux I, France * Cristian Englert - Serco, The Netherlands * Huascar Espinoza - European Software Institute and Tecnalia, Spain * Paul A. Fishwick - University of Florida, USA * Carlos Juiz - University of Balearic Islands, Spain * Cristiano Leorato - Rhea, The Netherlands * Steve McKeever - University of Oxford, UK * Halit Oguztüzün - Middle East Technical University, Turkey * Andreas Tolk - Old Dominion University, USA * Hans Vangheluwe - University of Antwerp, Belgium and McGill University, Canada * Anthony Walsh - European Space Agency, Germany * Heming Zhang - Tsinghua University, China *** Contact Information *** Andrea D'Ambrogio and Daniele Gianni (workshop co-chairs) Emails: dambro|*|uniroma2.it and danielegmail-mod4sim|*|yahoo.it From owner-chemistry@ccl.net Fri Sep 14 02:50:00 2012 From: "Jean Jules FIFEN julesfifen^-^gmail.com" To: CCL Subject: CCL:G: POLYRATE + SOLVENT EFFECTS Message-Id: <-47597-120914024849-20023-QFVkWDEHn2hdPvFzobcALA()server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 14 Sep 2012 07:48:40 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen{}gmail.com] As you see, do the computations as you suggested would not help to handle rate constants in solvents. You need to undertake geometry and frequency computations in solvents. I suggest you to start solvent-computations from gas phase geometies. On 13/09/2012, Jorge Ricardo Quintero jsaumeth.jorge-x-gmail.com wrote: > > Sent to CCL by: "Jorge Ricardo Quintero" [jsaumeth.jorge#%#gmail.com] > Dear CCL users, > > I'm trying to calculate constant rate using interpolated variational > transition state theory by mapping (IVTST-M) in conjunction with > Conventional transition state theory (CVT) with semi-classical tunneling > (e.g. ZCT and SCT) with polyrate software + Gaussian 09 kit. Taking > into account solvent effects, literature suggests to do Single point > energy calculations using any solvation model at the gas-phase geometry > (previously optimized) and Gibbs free energy is equal to: > G(cond) = G(gas) + G(solv). According to the above, and reading > polyrate manual, IVTST-M works constructing a fu31 file which contains > gradient and hessian info for each point at minimum energy path (MEP) > > So, what vibrational contributions should I use: gas-phase or > condensed phase? > > Thanks for your help!!!!> > > -- Jules. From owner-chemistry@ccl.net Fri Sep 14 03:25:00 2012 From: "Jean Jules FIFEN julesfifen=gmail.com" To: CCL Subject: CCL: Frequency Calculation Problem Message-Id: <-47598-120914025358-21654-tJE+D7sLRC59TAO52AR/5A ~~ server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 14 Sep 2012 07:53:52 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com] I think the problem is how the rwf file is splited. Your input file would help to understand the problem. Best regards, On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu wrote: > > Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] > Nicolas: > I believe that in spite of your attempting to split up the rwf files, you > are still out of memory. Of course the error message is very cryptic, but > the important part is at the bottom, "erroneous write". Most likely the > program has read data from the check file, and is attempting to write more > temporary files, but cannot find the space. You don't say what computer you > are using, and how much file space you have access to. As a quick test, run > the job at 6-31G just to see if execution proceeds beyond the 20 minutes you > indicate. > Regards, Dave Close. > > -----Original Message----- >> From: owner-chemistry+closed==etsu.edu:_:ccl.net >> [mailto:owner-chemistry+closed==etsu.edu:_:ccl.net] On Behalf Of Nicolas >> Grimblat nicogreen6---gmail.com > Sent: Thursday, September 13, 2012 10:14 AM > To: Close, David M. > Subject: CCL: Frequency Calculation Problem > > > Sent to CCL by: "Nicolas Grimblat" [nicogreen6()gmail.com] Dear All, > > Mi name is Nicolas and im having problems with a frequency calculation > (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, though > the frequency gives me this error, not mem nor Disk space. I try splitting > the RWF and the same. Every time i restart the job it take less than 20 > minutes to stop. > This is the last part of the log > > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > SCF Done: E(RB3LYP) = -2017.79900374 A.U. after 5 cycles > Convg = 0.5751D-08 -V/T = 2.0041 > Range of M.O.s used for correlation: 1 1166 > NBasis= 1176 NAE= 158 NBE= 158 NFC= 0 NFV= 0 > NROrb= 1166 NOA= 158 NOB= 158 NVA= 1008 NVB= 1008 > > **** Warning!!: The largest alpha MO coefficient is 0.11183179D+03 > > > **** Warning!!: The smallest alpha delta epsilon is 0.96445386D-01 > > PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. > Symmetrizing basis deriv contribution to polar: > IMax=3 JMax=2 DiffMx= 0.00D+00 > G2DrvN: will do 39 centers at a time, making 2 passes doing > MaxLOS=2. > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > FoFDir/FoFCou used for L=0 through L=2. > End of G2Drv Frequency-dependent properties file 721 does not exist. > End of G2Drv Frequency-dependent properties file 722 does not exist. > IDoAtm=11111111111111111111111111111111111111111111111111 > IDoAtm=11111111111111111111111111 > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > There are 231 degrees of freedom in the 1st order CPHF. > IDoFFX=5. > 231 vectors produced by pass 0 Test12= 1.59D-13 1.00D-09 XBig12= > 9.19D+02 2.16D+01. > AX will form 72 AO Fock derivatives at one time. > 231 vectors produced by pass 1 Test12= 1.59D-13 1.00D-09 XBig12= > 1.99D+02 1.76D+00. > 228 vectors produced by pass 2 Test12= 1.59D-13 1.00D-09 XBig12= > 1.83D+00 1.32D-01. > 228 vectors produced by pass 3 Test12= 1.59D-13 1.00D-09 XBig12= > 7.57D- > 03 7.43D-03. > 228 vectors produced by pass 4 Test12= 1.59D-13 1.00D-09 XBig12= > 1.92D- > 05 2.86D-04. > 228 vectors produced by pass 5 Test12= 1.59D-13 1.00D-09 XBig12= > 3.40D- > 08 1.26D-05. > 228 vectors produced by pass 6 Test12= 1.59D-13 1.00D-09 XBig12= > 9.44D- > 11 7.42D-07. > 221 vectors produced by pass 7 Test12= 1.59D-13 1.00D-09 XBig12= > 5.41D- > 12 8.45D-08. > 197 vectors produced by pass 8 Test12= 1.59D-13 1.00D-09 XBig12= > 2.09D- > 13 1.63D-08. > 189 vectors produced by pass 9 Test12= 1.59D-13 1.00D-09 XBig12= > 1.97D- > 13 1.28D-08. > 181 vectors produced by pass 10 Test12= 1.59D-13 1.00D-09 XBig12= > 2.21D- > 13 1.42D-08. > 169 vectors produced by pass 11 Test12= 1.59D-13 1.00D-09 XBig12= > 2.06D- > 13 1.39D-08. > 166 vectors produced by pass 12 Test12= 1.59D-13 1.00D-09 XBig12= > 1.99D- > 13 1.23D-08. > 163 vectors produced by pass 13 Test12= 1.59D-13 1.00D-09 XBig12= > 2.15D- > 13 1.46D-08. > 160 vectors produced by pass 14 Test12= 1.59D-13 1.00D-09 XBig12= > 2.40D- > 13 1.60D-08. > 153 vectors produced by pass 15 Test12= 1.59D-13 1.00D-09 XBig12= > 1.52D- > 13 1.10D-08. > 143 vectors produced by pass 16 Test12= 1.59D-13 1.00D-09 XBig12= > 1.20D- > 13 1.00D-08. > 140 vectors produced by pass 17 Test12= 1.59D-13 1.00D-09 XBig12= > 1.73D- > 13 1.20D-08. > 128 vectors produced by pass 18 Test12= 1.59D-13 1.00D-09 XBig12= > 6.11D- > 14 6.27D-09. > 125 vectors produced by pass 19 Test12= 1.59D-13 1.00D-09 XBig12= > 1.61D- > 13 1.02D-08. > 122 vectors produced by pass 20 Test12= 1.59D-13 1.00D-09 XBig12= > 8.38D- > 14 8.19D-09. > 119 vectors produced by pass 21 Test12= 1.59D-13 1.00D-09 XBig12= > 1.04D- > 13 8.74D-09. > 116 vectors produced by pass 22 Test12= 1.59D-13 1.00D-09 XBig12= > 1.11D- > 13 8.05D-09. > 106 vectors produced by pass 23 Test12= 1.59D-13 1.00D-09 XBig12= > 1.13D- > 13 9.33D-09. > 103 vectors produced by pass 24 Test12= 1.59D-13 1.00D-09 XBig12= > 8.44D- > 14 7.37D-09. > 100 vectors produced by pass 25 Test12= 1.59D-13 1.00D-09 XBig12= > 9.25D- > 14 7.94D-09. > 97 vectors produced by pass 26 Test12= 1.59D-13 1.00D-09 XBig12= > 7.03D- > 14 7.25D-09. > 77 vectors produced by pass 27 Test12= 1.59D-13 1.00D-09 XBig12= > 4.23D- > 14 4.95D-09. > 72 vectors produced by pass 28 Test12= 1.59D-13 1.00D-09 XBig12= > 5.22D- > 14 6.32D-09. > 72 vectors produced by pass 29 Test12= 1.59D-13 1.00D-09 XBig12= > 2.55D- > 14 4.00D-09. > 72 vectors produced by pass 30 Test12= 1.59D-13 1.00D-09 XBig12= > 3.07D- > 14 4.27D-09. > 72 vectors produced by pass 31 Test12= 1.59D-13 1.00D-09 XBig12= > 5.50D- > 14 6.24D-09. > 72 vectors produced by pass 32 Test12= 1.59D-13 1.00D-09 XBig12= > 3.93D- > 14 4.71D-09. > 72 vectors produced by pass 33 Test12= 1.59D-13 1.00D-09 XBig12= > 3.14D- > 14 4.15D-09. > 72 vectors produced by pass 34 Test12= 1.59D-13 1.00D-09 XBig12= > 3.70D- > 14 4.81D-09. > 65 vectors produced by pass 35 Test12= 1.59D-13 1.00D-09 XBig12= > 2.29D- > 14 3.51D-09. > 63 vectors produced by pass 36 Test12= 1.59D-13 1.00D-09 XBig12= > 2.53D- > 14 3.72D-09. > 63 vectors produced by pass 37 Test12= 1.59D-13 1.00D-09 XBig12= > 2.95D- > 14 3.94D-09. > 63 vectors produced by pass 38 Test12= 1.59D-13 1.00D-09 XBig12= > 3.01D- > 14 4.02D-09. > 56 vectors produced by pass 39 Test12= 1.59D-13 1.00D-09 XBig12= > 2.14D- > 14 3.62D-09. > 56 vectors produced by pass 40 Test12= 1.59D-13 1.00D-09 XBig12= > 2.67D- > 14 3.63D-09. > 54 vectors produced by pass 41 Test12= 1.59D-13 1.00D-09 XBig12= > 2.36D- > 14 3.52D-09. > 54 vectors produced by pass 42 Test12= 1.59D-13 1.00D-09 XBig12= > 2.44D- > 14 3.53D-09. > 54 vectors produced by pass 43 Test12= 1.59D-13 1.00D-09 XBig12= > 3.22D- > 14 4.90D-09. > 52 vectors produced by pass 44 Test12= 1.59D-13 1.00D-09 XBig12= > 2.29D- > 14 3.68D-09. > 48 vectors produced by pass 45 Test12= 1.59D-13 1.00D-09 XBig12= > 2.11D- > 14 3.09D-09. > 32 vectors produced by pass 46 Test12= 1.59D-13 1.00D-09 XBig12= > 1.28D- > 14 2.61D-09. > 32 vectors produced by pass 47 Test12= 1.59D-13 1.00D-09 XBig12= > 1.79D- > 14 2.81D-09. > 24 vectors produced by pass 48 Test12= 1.59D-13 1.00D-09 XBig12= > 1.35D- > 14 2.45D-09. > 24 vectors produced by pass 49 Test12= 1.59D-13 1.00D-09 XBig12= > 3.11D- > 14 4.08D-09. > 24 vectors produced by pass 50 Test12= 1.59D-13 1.00D-09 XBig12= > 1.88D- > 14 2.97D-09. > 24 vectors produced by pass 51 Test12= 1.59D-13 1.00D-09 XBig12= > 3.07D- > 14 3.81D-09. > 24 vectors produced by pass 52 Test12= 1.59D-13 1.00D-09 XBig12= > 1.80D- > 14 2.88D-09. > 24 vectors produced by pass 53 Test12= 1.59D-13 1.00D-09 XBig12= > 2.54D- > 14 3.87D-09. > 21 vectors produced by pass 54 Test12= 1.59D-13 1.00D-09 XBig12= > 1.85D- > 14 3.46D-09. > 21 vectors produced by pass 55 Test12= 1.59D-13 1.00D-09 XBig12= > 2.56D- > 14 3.68D-09. > 21 vectors produced by pass 56 Test12= 1.59D-13 1.00D-09 XBig12= > 3.29D- > 14 3.80D-09. > 9 vectors produced by pass 57 Test12= 1.59D-13 1.00D-09 XBig12= > 8.17D- > 15 2.36D-09. > 9 vectors produced by pass 58 Test12= 1.59D-13 1.00D-09 XBig12= > 2.91D- > 14 4.46D-09. > 9 vectors produced by pass 59 Test12= 1.59D-13 1.00D-09 XBig12= > 7.03D- > 15 2.01D-09. > 9 vectors produced by pass 60 Test12= 1.59D-13 1.00D-09 XBig12= > 2.16D- > 14 3.52D-09. > 9 vectors produced by pass 61 Test12= 1.59D-13 1.00D-09 XBig12= > 2.01D- > 14 3.70D-09. > 9 vectors produced by pass 62 Test12= 1.59D-13 1.00D-09 XBig12= > 1.27D- > 14 3.02D-09. > 9 vectors produced by pass 63 Test12= 1.59D-13 1.00D-09 XBig12= > 1.52D- > 14 2.98D-09. > 9 vectors produced by pass 64 Test12= 1.59D-13 1.00D-09 XBig12= > 2.72D- > 14 4.11D-09. > 9 vectors produced by pass 65 Test12= 1.59D-13 1.00D-09 XBig12= > 1.04D- > 14 2.39D-09. > 9 vectors produced by pass 66 Test12= 1.59D-13 1.00D-09 XBig12= > 1.63D- > 14 3.22D-09. > 9 vectors produced by pass 67 Test12= 1.59D-13 1.00D-09 XBig12= > 1.38D- > 14 2.73D-09. > 9 vectors produced by pass 68 Test12= 1.59D-13 1.00D-09 XBig12= > 2.09D- > 14 3.07D-09. > 9 vectors produced by pass 69 Test12= 1.59D-13 1.00D-09 XBig12= > 1.59D- > 14 2.71D-09. > 7 vectors produced by pass 70 Test12= 1.59D-13 1.00D-09 XBig12= > 8.67D- > 15 2.09D-09. > 7 vectors produced by pass 71 Test12= 1.59D-13 1.00D-09 XBig12= > 1.53D- > 14 2.73D-09. > 7 vectors produced by pass 72 Test12= 1.59D-13 1.00D-09 XBig12= > 3.39D- > 14 3.84D-09. > 7 vectors produced by pass 73 Test12= 1.59D-13 1.00D-09 XBig12= > 1.40D- > 14 2.62D-09. > 7 vectors produced by pass 74 Test12= 1.59D-13 1.00D-09 XBig12= > 1.48D- > 14 3.07D-09. > 5 vectors produced by pass 75 Test12= 1.59D-13 1.00D-09 XBig12= > 5.66D- > 15 2.01D-09. > Applied DIIS recursively to reduced A of dimension 6137. > Erroneous write. Write 1407176 instead of 2454800. > fd = 4 > orig len = 2454800 left = 2454800 > g_write > > > Any suggestions would be fine =D > > Thank you > allhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > -- Jules. From owner-chemistry@ccl.net Fri Sep 14 07:18:00 2012 From: "Andreas Klamt klamt/./cosmologic.de" To: CCL Subject: CCL:G: POLYRATE + SOLVENT EFFECTS Message-Id: <-47599-120914045307-21496-A6L6BVUmH5IptbV287yqZg ~ server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 14 Sep 2012 10:52:57 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt[#]cosmologic.de] Hi altogether, again my suggestion for reactions in solvents: 1) do everything as good as affordable in the gasphase 2) for each species (incl. intermediate or transition states, as far as relevant) calculate the free energy of solvation with a good solvation model, on the level of theory which the solvation model is parameterized for (I would use single point DFT calculations on the level of theory of the solvation model) 3) add the solvation free energies to the gasphase values and you have the free energies of all involved species. 4) if your reaction model requires free energies and enthalpies, you need a solvation model which gives both: To my best knowledge COSMO-RS (e.g. our COSMOtherm software) is the only one doing that. Good luck Andreas Am 14.09.2012 08:48, schrieb Jean Jules FIFEN julesfifen^-^gmail.com: > Sent to CCL by: Jean Jules FIFEN [julesfifen{}gmail.com] > As you see, do the computations as you suggested would not help to > handle rate constants in solvents. You need to undertake geometry and > frequency computations in solvents. I suggest you to start > solvent-computations from gas phase geometies. > > On 13/09/2012, Jorge Ricardo Quintero jsaumeth.jorge-x-gmail.com > wrote: >> Sent to CCL by: "Jorge Ricardo Quintero" [jsaumeth.jorge#%#gmail.com] >> Dear CCL users, >> >> I'm trying to calculate constant rate using interpolated variational >> transition state theory by mapping (IVTST-M) in conjunction with >> Conventional transition state theory (CVT) with semi-classical tunneling >> (e.g. ZCT and SCT) with polyrate software + Gaussian 09 kit. Taking >> into account solvent effects, literature suggests to do Single point >> energy calculations using any solvation model at the gas-phase geometry >> (previously optimized) and Gibbs free energy is equal to: >> G(cond) = G(gas) + G(solv). According to the above, and reading >> polyrate manual, IVTST-M works constructing a fu31 file which contains >> gradient and hessian info for each point at minimum energy path (MEP) >> >> So, what vibrational contributions should I use: gas-phase or >> condensed phase? >> >> Thanks for your help!!!!> >> >> > -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt#cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Fri Sep 14 09:15:00 2012 From: "nico green nicogreen6!=!gmail.com" To: CCL Subject: CCL: Frequency Calculation Problem Message-Id: <-47600-120914090840-19391-gpEMuLLI/o6P/wMdxDY/qw|-|server.ccl.net> X-Original-From: nico green Content-Type: multipart/alternative; boundary=bcaec54ee280bdcbe704c9a91eb2 Date: Fri, 14 Sep 2012 10:08:29 -0300 MIME-Version: 1.0 Sent to CCL by: nico green [nicogreen6::gmail.com] --bcaec54ee280bdcbe704c9a91eb2 Content-Type: text/plain; charset=ISO-8859-1 Thanks everybody for the responses. That output is the same result if i run the input with or without rwf spliting. Actually, the input presented here doesnt have rwf split The PC im using is a i7 2600 with 8Gb 1333Mhz. Previously the Structure was optmized with B3LYP/6-31G* (with frequency calculation) and M062X/6-31G* (with frequency calculation). this is the las attempt input %Chk=/usr/local/Scratch/TSS_Si_C38_fB.chk %Mem=4000MB %NProcShared=4 # B3LYP/6-311+G** opt(TS,ReadFC,Noeigentest) freq The DFT method is working fine for the type of calculation im working on, and it predicts the results properly. This is at the moment the best pc available (no cluster) for me. On Fri, Sep 14, 2012 at 3:53 AM, Jean Jules FIFEN julesfifen=gmail.com < owner-chemistry%x%ccl.net> wrote: > > Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com] > I think the problem is how the rwf file is splited. Your input file > would help to understand the problem. > Best regards, > > On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu > wrote: > > > > Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] > > Nicolas: > > I believe that in spite of your attempting to split up the rwf files, > you > > are still out of memory. Of course the error message is very cryptic, > but > > the important part is at the bottom, "erroneous write". Most likely the > > program has read data from the check file, and is attempting to write > more > > temporary files, but cannot find the space. You don't say what computer > you > > are using, and how much file space you have access to. As a quick test, > run > > the job at 6-31G just to see if execution proceeds beyond the 20 minutes > you > > indicate. > > Regards, Dave Close. > > > > -----Original Message----- > >> From: owner-chemistry+closed==etsu.edu:_:ccl.net > >> [mailto:owner-chemistry+closed==etsu.edu:_:ccl.net] On Behalf Of > Nicolas > >> Grimblat nicogreen6---gmail.com > > Sent: Thursday, September 13, 2012 10:14 AM > > To: Close, David M. > > Subject: CCL: Frequency Calculation Problem > > > > > > Sent to CCL by: "Nicolas Grimblat" [nicogreen6()gmail.com] Dear All, > > > > Mi name is Nicolas and im having problems with a frequency calculation > > (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, > though > > the frequency gives me this error, not mem nor Disk space. I try > splitting > > the RWF and the same. Every time i restart the job it take less than 20 > > minutes to stop. > > This is the last part of the log > > > > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > > Requested convergence on MAX density matrix=1.00D-06. > > Requested convergence on energy=1.00D-06. > > No special actions if energy rises. > > SCF Done: E(RB3LYP) = -2017.79900374 A.U. after 5 cycles > > Convg = 0.5751D-08 -V/T = 2.0041 > > Range of M.O.s used for correlation: 1 1166 > > NBasis= 1176 NAE= 158 NBE= 158 NFC= 0 NFV= 0 > > NROrb= 1166 NOA= 158 NOB= 158 NVA= 1008 NVB= 1008 > > > > **** Warning!!: The largest alpha MO coefficient is 0.11183179D+03 > > > > > > **** Warning!!: The smallest alpha delta epsilon is 0.96445386D-01 > > > > PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. > > Symmetrizing basis deriv contribution to polar: > > IMax=3 JMax=2 DiffMx= 0.00D+00 > > G2DrvN: will do 39 centers at a time, making 2 passes doing > > MaxLOS=2. > > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > > FoFDir/FoFCou used for L=0 through L=2. > > End of G2Drv Frequency-dependent properties file 721 does not exist. > > End of G2Drv Frequency-dependent properties file 722 does not exist. > > IDoAtm=11111111111111111111111111111111111111111111111111 > > IDoAtm=11111111111111111111111111 > > Differentiating once with respect to electric field. > > with respect to dipole field. > > Differentiating once with respect to nuclear coordinates. > > There are 231 degrees of freedom in the 1st order CPHF. > > IDoFFX=5. > > 231 vectors produced by pass 0 Test12= 1.59D-13 1.00D-09 XBig12= > > 9.19D+02 2.16D+01. > > AX will form 72 AO Fock derivatives at one time. > > 231 vectors produced by pass 1 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.99D+02 1.76D+00. > > 228 vectors produced by pass 2 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.83D+00 1.32D-01. > > 228 vectors produced by pass 3 Test12= 1.59D-13 1.00D-09 XBig12= > > 7.57D- > > 03 7.43D-03. > > 228 vectors produced by pass 4 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.92D- > > 05 2.86D-04. > > 228 vectors produced by pass 5 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.40D- > > 08 1.26D-05. > > 228 vectors produced by pass 6 Test12= 1.59D-13 1.00D-09 XBig12= > > 9.44D- > > 11 7.42D-07. > > 221 vectors produced by pass 7 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.41D- > > 12 8.45D-08. > > 197 vectors produced by pass 8 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.09D- > > 13 1.63D-08. > > 189 vectors produced by pass 9 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.97D- > > 13 1.28D-08. > > 181 vectors produced by pass 10 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.21D- > > 13 1.42D-08. > > 169 vectors produced by pass 11 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.06D- > > 13 1.39D-08. > > 166 vectors produced by pass 12 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.99D- > > 13 1.23D-08. > > 163 vectors produced by pass 13 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.15D- > > 13 1.46D-08. > > 160 vectors produced by pass 14 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.40D- > > 13 1.60D-08. > > 153 vectors produced by pass 15 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.52D- > > 13 1.10D-08. > > 143 vectors produced by pass 16 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.20D- > > 13 1.00D-08. > > 140 vectors produced by pass 17 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.73D- > > 13 1.20D-08. > > 128 vectors produced by pass 18 Test12= 1.59D-13 1.00D-09 XBig12= > > 6.11D- > > 14 6.27D-09. > > 125 vectors produced by pass 19 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.61D- > > 13 1.02D-08. > > 122 vectors produced by pass 20 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.38D- > > 14 8.19D-09. > > 119 vectors produced by pass 21 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.04D- > > 13 8.74D-09. > > 116 vectors produced by pass 22 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.11D- > > 13 8.05D-09. > > 106 vectors produced by pass 23 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.13D- > > 13 9.33D-09. > > 103 vectors produced by pass 24 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.44D- > > 14 7.37D-09. > > 100 vectors produced by pass 25 Test12= 1.59D-13 1.00D-09 XBig12= > > 9.25D- > > 14 7.94D-09. > > 97 vectors produced by pass 26 Test12= 1.59D-13 1.00D-09 XBig12= > > 7.03D- > > 14 7.25D-09. > > 77 vectors produced by pass 27 Test12= 1.59D-13 1.00D-09 XBig12= > > 4.23D- > > 14 4.95D-09. > > 72 vectors produced by pass 28 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.22D- > > 14 6.32D-09. > > 72 vectors produced by pass 29 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.55D- > > 14 4.00D-09. > > 72 vectors produced by pass 30 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.07D- > > 14 4.27D-09. > > 72 vectors produced by pass 31 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.50D- > > 14 6.24D-09. > > 72 vectors produced by pass 32 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.93D- > > 14 4.71D-09. > > 72 vectors produced by pass 33 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.14D- > > 14 4.15D-09. > > 72 vectors produced by pass 34 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.70D- > > 14 4.81D-09. > > 65 vectors produced by pass 35 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.29D- > > 14 3.51D-09. > > 63 vectors produced by pass 36 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.53D- > > 14 3.72D-09. > > 63 vectors produced by pass 37 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.95D- > > 14 3.94D-09. > > 63 vectors produced by pass 38 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.01D- > > 14 4.02D-09. > > 56 vectors produced by pass 39 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.14D- > > 14 3.62D-09. > > 56 vectors produced by pass 40 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.67D- > > 14 3.63D-09. > > 54 vectors produced by pass 41 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.36D- > > 14 3.52D-09. > > 54 vectors produced by pass 42 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.44D- > > 14 3.53D-09. > > 54 vectors produced by pass 43 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.22D- > > 14 4.90D-09. > > 52 vectors produced by pass 44 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.29D- > > 14 3.68D-09. > > 48 vectors produced by pass 45 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.11D- > > 14 3.09D-09. > > 32 vectors produced by pass 46 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.28D- > > 14 2.61D-09. > > 32 vectors produced by pass 47 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.79D- > > 14 2.81D-09. > > 24 vectors produced by pass 48 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.35D- > > 14 2.45D-09. > > 24 vectors produced by pass 49 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.11D- > > 14 4.08D-09. > > 24 vectors produced by pass 50 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.88D- > > 14 2.97D-09. > > 24 vectors produced by pass 51 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.07D- > > 14 3.81D-09. > > 24 vectors produced by pass 52 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.80D- > > 14 2.88D-09. > > 24 vectors produced by pass 53 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.54D- > > 14 3.87D-09. > > 21 vectors produced by pass 54 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.85D- > > 14 3.46D-09. > > 21 vectors produced by pass 55 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.56D- > > 14 3.68D-09. > > 21 vectors produced by pass 56 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.29D- > > 14 3.80D-09. > > 9 vectors produced by pass 57 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.17D- > > 15 2.36D-09. > > 9 vectors produced by pass 58 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.91D- > > 14 4.46D-09. > > 9 vectors produced by pass 59 Test12= 1.59D-13 1.00D-09 XBig12= > > 7.03D- > > 15 2.01D-09. > > 9 vectors produced by pass 60 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.16D- > > 14 3.52D-09. > > 9 vectors produced by pass 61 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.01D- > > 14 3.70D-09. > > 9 vectors produced by pass 62 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.27D- > > 14 3.02D-09. > > 9 vectors produced by pass 63 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.52D- > > 14 2.98D-09. > > 9 vectors produced by pass 64 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.72D- > > 14 4.11D-09. > > 9 vectors produced by pass 65 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.04D- > > 14 2.39D-09. > > 9 vectors produced by pass 66 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.63D- > > 14 3.22D-09. > > 9 vectors produced by pass 67 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.38D- > > 14 2.73D-09. > > 9 vectors produced by pass 68 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.09D- > > 14 3.07D-09. > > 9 vectors produced by pass 69 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.59D- > > 14 2.71D-09. > > 7 vectors produced by pass 70 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.67D- > > 15 2.09D-09. > > 7 vectors produced by pass 71 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.53D- > > 14 2.73D-09. > > 7 vectors produced by pass 72 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.39D- > > 14 3.84D-09. > > 7 vectors produced by pass 73 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.40D- > > 14 2.62D-09. > > 7 vectors produced by pass 74 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.48D- > > 14 3.07D-09. > > 5 vectors produced by pass 75 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.66D- > > 15 2.01D-09. > > Applied DIIS recursively to reduced A of dimension 6137. > > Erroneous write. Write 1407176 instead of 2454800. > > fd = 4 > > orig len = 2454800 left = 2454800 > > g_write > > > > > > Any suggestions would be fine =D > > > > Thank you > > allhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt > > > > > > > > > -- > Jules.> > > --bcaec54ee280bdcbe704c9a91eb2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thanks everybody for the responses.
That output is the same result if i= run the input with or without rwf spliting. Actually, the input presented = here doesnt have rwf split
The PC im using is a i7 2600 with 8Gb = 1333Mhz. Previously the Structure was optmized with B3LYP/6-31G* (with freq= uency calculation) and M062X/6-31G* (with frequency calculation).
this is the las attempt input

%Chk=3D/us= r/local/Scratch/TSS_Si_C38_fB.chk
%Mem=3D4000MB
%NProcS= hared=3D4
# B3LYP/6-311+G** opt(TS,ReadFC,Noeigentest) freq
=

The DFT method is working fine for the type of calculation i= m working on, and it predicts the results properly.
This is at th= e moment the best pc available (no cluster) for me.



On Fri, Sep 14, 2012 at 3:53 AM, Jean Jules FIFEN julesfifen=3Dgmail.com <owner-chemistry%x%ccl.net> wrote:

Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com]
I think the problem is how the rwf file is splited. Your input file
would help to understand the problem.
Best regards,

On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu
<owner-chemistry%a%ccl.net<= /a>> wrote:
>
> Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu]
> Nicolas:
> =A0 I believe that in spite of your attempting to split up the rwf fil= es, you
> are still out of memory. =A0Of course the error message is very crypti= c, but
> the important part is at the bottom, "erroneous write". =A0M= ost likely the
> program has read data from the check file, and is attempting to write = more
> temporary files, but cannot find the space. =A0You don't say what = computer you
> are using, and how much file space you have access to. =A0As a quick t= est, run
> the job at 6-31G just to see if execution proceeds beyond the 20 minut= es you
> indicate.
> =A0 Regards, Dave Close.
>
> -----Original Message-----
>> From: owner-chemistry+closed=3D=3Detsu.edu:_:ccl.net
>> [mailto:owner-chemistr= y+closed=3D=3Detsu.edu:_:c= cl.net] On Behalf Of Nicolas
>> Grimblat nicogreen6---gmail.com
> Sent: Thursday, September 13, 2012 10:14 AM
> To: Close, David M.
> Subject: CCL: Frequency Calculation Problem
>
>
> Sent to CCL by: "Nicolas =A0Grimblat" [nicogreen6()gmail.com] Dear All,
>
> Mi name is Nicolas and im having problems with a frequency calculation=
> (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, th= ough
> the frequency gives me this error, not mem nor Disk space. I try split= ting
> the RWF and the same. Every time i restart the job it take less than 2= 0
> minutes to stop.
> This is the last part of the log
>
> =A0Requested convergence on RMS density matrix=3D1.00D-08 within 128 c= ycles.
> =A0Requested convergence on MAX density matrix=3D1.00D-06.
> =A0Requested convergence on =A0 =A0 =A0 =A0 =A0 =A0 energy=3D1.00D-06.=
> =A0No special actions if energy rises.
> =A0SCF Done: =A0E(RB3LYP) =3D =A0-2017.79900374 =A0 =A0 A.U. after =A0= =A05 cycles
> =A0 =A0 =A0 =A0 =A0 =A0 =A0Convg =A0=3D =A0 =A00.5751D-08 =A0 =A0 =A0 = =A0 =A0 =A0 -V/T =3D =A02.0041
> =A0Range of M.O.s used for correlation: =A0 =A0 1 =A01166
> =A0NBasis=3D =A01176 NAE=3D =A0 158 NBE=3D =A0 158 NFC=3D =A0 =A0 0 NF= V=3D =A0 =A0 0
> =A0NROrb=3D =A0 1166 NOA=3D =A0 158 NOB=3D =A0 158 NVA=3D =A01008 NVB= =3D =A01008
>
> =A0**** Warning!!: The largest alpha MO coefficient is =A00.11183179D+= 03
>
>
> =A0**** Warning!!: The smallest alpha delta epsilon is =A00.96445386D-= 01
>
> =A0PrsmSu: =A0requested number of processors reduced to: =A0 2 ShMem = =A0 1 Linda.
> =A0Symmetrizing basis deriv contribution to polar:
> =A0IMax=3D3 JMax=3D2 DiffMx=3D 0.00D+00
> =A0G2DrvN: will do =A0 =A039 centers at a time, making =A0 =A02 passes= doing
> MaxLOS=3D2.
> =A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D= 0.00D+00.
> =A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D= 0.00D+00.
> =A0FoFDir/FoFCou used for L=3D0 through L=3D2.
> =A0End of G2Drv Frequency-dependent properties file =A0 721 does not e= xist.
> =A0End of G2Drv Frequency-dependent properties file =A0 722 does not e= xist.
> =A0 =A0 =A0 =A0 =A0 IDoAtm=3D11111111111111111111111111111111111111111= 111111111
> =A0 =A0 =A0 =A0 =A0 IDoAtm=3D11111111111111111111111111
> =A0 =A0 =A0 =A0 =A0 Differentiating once with respect to electric fiel= d.
> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 with respect to dipole field.
> =A0 =A0 =A0 =A0 =A0 Differentiating once with respect to nuclear coord= inates.
> =A0 =A0 =A0 =A0 =A0 There are =A0 231 degrees of freedom in the 1st or= der CPHF.
> IDoFFX=3D5.
> =A0 =A0 231 vectors produced by pass =A00 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 9.19D+02 2.16D+01.
> =A0AX will form =A0 =A072 AO Fock derivatives at one time.
> =A0 =A0 231 vectors produced by pass =A01 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.99D+02 1.76D+00.
> =A0 =A0 228 vectors produced by pass =A02 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.83D+00 1.32D-01.
> =A0 =A0 228 vectors produced by pass =A03 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 7.57D-
> 03 7.43D-03.
> =A0 =A0 228 vectors produced by pass =A04 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.92D-
> 05 2.86D-04.
> =A0 =A0 228 vectors produced by pass =A05 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.40D-
> 08 1.26D-05.
> =A0 =A0 228 vectors produced by pass =A06 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 9.44D-
> 11 7.42D-07.
> =A0 =A0 221 vectors produced by pass =A07 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.41D-
> 12 8.45D-08.
> =A0 =A0 197 vectors produced by pass =A08 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.09D-
> 13 1.63D-08.
> =A0 =A0 189 vectors produced by pass =A09 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.97D-
> 13 1.28D-08.
> =A0 =A0 181 vectors produced by pass 10 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.21D-
> 13 1.42D-08.
> =A0 =A0 169 vectors produced by pass 11 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.06D-
> 13 1.39D-08.
> =A0 =A0 166 vectors produced by pass 12 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.99D-
> 13 1.23D-08.
> =A0 =A0 163 vectors produced by pass 13 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.15D-
> 13 1.46D-08.
> =A0 =A0 160 vectors produced by pass 14 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.40D-
> 13 1.60D-08.
> =A0 =A0 153 vectors produced by pass 15 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.52D-
> 13 1.10D-08.
> =A0 =A0 143 vectors produced by pass 16 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.20D-
> 13 1.00D-08.
> =A0 =A0 140 vectors produced by pass 17 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.73D-
> 13 1.20D-08.
> =A0 =A0 128 vectors produced by pass 18 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 6.11D-
> 14 6.27D-09.
> =A0 =A0 125 vectors produced by pass 19 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.61D-
> 13 1.02D-08.
> =A0 =A0 122 vectors produced by pass 20 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 8.38D-
> 14 8.19D-09.
> =A0 =A0 119 vectors produced by pass 21 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.04D-
> 13 8.74D-09.
> =A0 =A0 116 vectors produced by pass 22 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.11D-
> 13 8.05D-09.
> =A0 =A0 106 vectors produced by pass 23 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.13D-
> 13 9.33D-09.
> =A0 =A0 103 vectors produced by pass 24 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 8.44D-
> 14 7.37D-09.
> =A0 =A0 100 vectors produced by pass 25 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 9.25D-
> 14 7.94D-09.
> =A0 =A0 =A097 vectors produced by pass 26 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 7.03D-
> 14 7.25D-09.
> =A0 =A0 =A077 vectors produced by pass 27 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 4.23D-
> 14 4.95D-09.
> =A0 =A0 =A072 vectors produced by pass 28 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.22D-
> 14 6.32D-09.
> =A0 =A0 =A072 vectors produced by pass 29 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.55D-
> 14 4.00D-09.
> =A0 =A0 =A072 vectors produced by pass 30 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.07D-
> 14 4.27D-09.
> =A0 =A0 =A072 vectors produced by pass 31 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.50D-
> 14 6.24D-09.
> =A0 =A0 =A072 vectors produced by pass 32 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.93D-
> 14 4.71D-09.
> =A0 =A0 =A072 vectors produced by pass 33 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.14D-
> 14 4.15D-09.
> =A0 =A0 =A072 vectors produced by pass 34 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.70D-
> 14 4.81D-09.
> =A0 =A0 =A065 vectors produced by pass 35 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.29D-
> 14 3.51D-09.
> =A0 =A0 =A063 vectors produced by pass 36 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.53D-
> 14 3.72D-09.
> =A0 =A0 =A063 vectors produced by pass 37 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.95D-
> 14 3.94D-09.
> =A0 =A0 =A063 vectors produced by pass 38 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.01D-
> 14 4.02D-09.
> =A0 =A0 =A056 vectors produced by pass 39 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.14D-
> 14 3.62D-09.
> =A0 =A0 =A056 vectors produced by pass 40 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.67D-
> 14 3.63D-09.
> =A0 =A0 =A054 vectors produced by pass 41 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.36D-
> 14 3.52D-09.
> =A0 =A0 =A054 vectors produced by pass 42 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.44D-
> 14 3.53D-09.
> =A0 =A0 =A054 vectors produced by pass 43 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.22D-
> 14 4.90D-09.
> =A0 =A0 =A052 vectors produced by pass 44 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.29D-
> 14 3.68D-09.
> =A0 =A0 =A048 vectors produced by pass 45 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.11D-
> 14 3.09D-09.
> =A0 =A0 =A032 vectors produced by pass 46 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.28D-
> 14 2.61D-09.
> =A0 =A0 =A032 vectors produced by pass 47 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.79D-
> 14 2.81D-09.
> =A0 =A0 =A024 vectors produced by pass 48 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.35D-
> 14 2.45D-09.
> =A0 =A0 =A024 vectors produced by pass 49 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.11D-
> 14 4.08D-09.
> =A0 =A0 =A024 vectors produced by pass 50 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.88D-
> 14 2.97D-09.
> =A0 =A0 =A024 vectors produced by pass 51 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.07D-
> 14 3.81D-09.
> =A0 =A0 =A024 vectors produced by pass 52 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.80D-
> 14 2.88D-09.
> =A0 =A0 =A024 vectors produced by pass 53 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.54D-
> 14 3.87D-09.
> =A0 =A0 =A021 vectors produced by pass 54 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.85D-
> 14 3.46D-09.
> =A0 =A0 =A021 vectors produced by pass 55 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.56D-
> 14 3.68D-09.
> =A0 =A0 =A021 vectors produced by pass 56 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.29D-
> 14 3.80D-09.
> =A0 =A0 =A0 9 vectors produced by pass 57 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 8.17D-
> 15 2.36D-09.
> =A0 =A0 =A0 9 vectors produced by pass 58 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.91D-
> 14 4.46D-09.
> =A0 =A0 =A0 9 vectors produced by pass 59 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 7.03D-
> 15 2.01D-09.
> =A0 =A0 =A0 9 vectors produced by pass 60 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.16D-
> 14 3.52D-09.
> =A0 =A0 =A0 9 vectors produced by pass 61 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.01D-
> 14 3.70D-09.
> =A0 =A0 =A0 9 vectors produced by pass 62 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.27D-
> 14 3.02D-09.
> =A0 =A0 =A0 9 vectors produced by pass 63 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.52D-
> 14 2.98D-09.
> =A0 =A0 =A0 9 vectors produced by pass 64 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.72D-
> 14 4.11D-09.
> =A0 =A0 =A0 9 vectors produced by pass 65 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.04D-
> 14 2.39D-09.
> =A0 =A0 =A0 9 vectors produced by pass 66 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.63D-
> 14 3.22D-09.
> =A0 =A0 =A0 9 vectors produced by pass 67 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.38D-
> 14 2.73D-09.
> =A0 =A0 =A0 9 vectors produced by pass 68 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.09D-
> 14 3.07D-09.
> =A0 =A0 =A0 9 vectors produced by pass 69 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.59D-
> 14 2.71D-09.
> =A0 =A0 =A0 7 vectors produced by pass 70 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 8.67D-
> 15 2.09D-09.
> =A0 =A0 =A0 7 vectors produced by pass 71 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.53D-
> 14 2.73D-09.
> =A0 =A0 =A0 7 vectors produced by pass 72 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.39D-
> 14 3.84D-09.
> =A0 =A0 =A0 7 vectors produced by pass 73 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.40D-
> 14 2.62D-09.
> =A0 =A0 =A0 7 vectors produced by pass 74 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.48D-
> 14 3.07D-09.
> =A0 =A0 =A0 5 vectors produced by pass 75 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.66D-
> 15 2.01D-09.
> =A0Applied DIIS recursively to reduced A of dimension =A06137.
> Erroneous write. Write 1407176 instead of 2454800.
> fd =3D 4
> orig len =3D 2454800 left =3D 2454800
> g_write
>
>
> Any suggestions would be fine =3DD
>
> Thank you
> allhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.ne= t/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>
>


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Jules.



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--bcaec54ee280bdcbe704c9a91eb2-- From owner-chemistry@ccl.net Fri Sep 14 09:50:00 2012 From: "Nicolas Grimblat nicogreen6_._gmail.com" To: CCL Subject: CCL: PC Build Message-Id: <-47601-120914091414-19763-1czBJ5ogQFgt1YxB1h67fQ[]server.ccl.net> X-Original-From: "Nicolas Grimblat" Date: Fri, 14 Sep 2012 09:14:13 -0400 Sent to CCL by: "Nicolas Grimblat" [nicogreen6\a/gmail.com] Hi everybody again. im writing because im buying a new PC, and i have some config doubts. I read some stuff from here of SSD, RamDisk, etc. Does anybody know if there is any difference between dual/quad channel (S1155,S2011)? One thin i can appreciate is the posibility in S2011 to add 64GB vs 32Gb from S1155. Which takes me to the next question: Does the i7 3820 series performs equally than 3770 or 2700k? Other thing is that the S2011 is the socket for the i7 six core (out of budget) Thank you all From owner-chemistry@ccl.net Fri Sep 14 11:02:00 2012 From: "Bradley Welch bwelch5 ~ slu.edu" To: CCL Subject: CCL: Gaussian 09 problem: logic error in sftopn Message-Id: <-47602-120914110102-25319-vwfZl1HNQJqJYsgQ95bsMA*server.ccl.net> X-Original-From: "Bradley Welch" Date: Fri, 14 Sep 2012 11:01:01 -0400 Sent to CCL by: "Bradley Welch" [bwelch5]=[slu.edu] Dear all, here is the error in question. The type of calculation being ran is a BSSE. Logic error in SftOpn. Error termination via Lnk1e in /usr/local/g09/l502.exe at Thu Sep 13 15:22:19 2012. Job cpu time: 3 days 22 hours 53 minutes 36.1 seconds. File lengths (MBytes): RWF= 110516 Int= 0 D2E= 0 Chk= 20 Scr= 1 Bradley Welch Saint Louis University From owner-chemistry@ccl.net Fri Sep 14 16:06:00 2012 From: "Geoffrey Hutchison geoffh+*+pitt.edu" To: CCL Subject: CCL: Avogadro 1.1.0 Released Message-Id: <-47603-120914140015-21895-vubtWp1KYZ30HoLa17L1tw/./server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Fri, 14 Sep 2012 14:00:09 -0400 MIME-version: 1.0 (Apple Message framework v1278) Sent to CCL by: Geoffrey Hutchison [geoffh**pitt.edu] We are very proud to announce the availability of Avogadro 1.1.0. https://sourceforge.net/projects/avogadro/files/avogadro/1.1.0 Avogadro is a free, open source, cross-platform molecular editor designed for flexible use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. Packages are available for Windows, Linux and Mac OS X. The source code source is available under the GNU GPLv2. What's new? This release highlights a great deal of new features, including a built-in crystal library, crystallographic editing, building slabs / surfaces with arbitrary Miller planes, support for Abinit (and soon Quantum Espresso), searching for IUPAC names in PubChem, custom atomic colors and radii, and much more. See the Release Notes: http://avogadro.openmolecules.net/wiki/Avogadro_1.1.0 If you use Avogadro please check out the recently published Avogadro paper, and consider citing it: http://www.jcheminf.com/content/4/1/17 What does Avogadro do? * We've tried to make the best, most intuitive "builder," including common fragments, downloading directly from PDB or PubChem, and peptide sequences * Innovative "auto-optimize" tool which allows you to continue to build and modify, during molecular mechanics optimization * Interfaces to many common computational packages * Designed to help both educational users and advanced research * Plugins that allow Avogadro to be extended and customized * Well defined public API, library and Python bindings for development * Embedded Python interpreter * Translations available in 19+ languages For more information: http://avogadro.openmolecules.net/wiki/ This is a community project and we couldn't have made this release without you. Many thanks to all the contributors to Avogadro including those of you who submitted feedback, bug reports, and code. Particular thanks go to all the translators. -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh**pitt.edu web: http://hutchison.chem.pitt.edu/ From owner-chemistry@ccl.net Fri Sep 14 16:41:00 2012 From: "Demetrio A. da Silva Filho dasf.all###gmail.com" To: CCL Subject: CCL:G: Changing gamma or w factor in DFT functionals available in G09 Message-Id: <-47604-120914143927-23914-qjPkUe4awBjYsVa55bvJgg^server.ccl.net> X-Original-From: "Demetrio A. da Silva Filho" Content-Type: multipart/alternative; boundary=f46d043890d7e5d51304c9adbdc7 Date: Fri, 14 Sep 2012 15:39:19 -0300 MIME-Version: 1.0 Sent to CCL by: "Demetrio A. da Silva Filho" [dasf.all(_)gmail.com] --f46d043890d7e5d51304c9adbdc7 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL'ers, I am trying to find how to change the gamma or w factor for certain functionals, such as wPBEh, WB97, wB97X, without much success. I have searched the IOP list as well as the gaussian 09 online manual and I couldn't find how to access this parameter for these functionals. Anyone knows if it is possible to change this parameter and how can I do it= ? Thank you in advance, Dem=E9trio Filho --f46d043890d7e5d51304c9adbdc7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL'ers,

I am trying to find how to change the gamma or w = factor for certain functionals, such as wPBEh, WB97, wB97X, without much su= ccess.

I have searched the IOP list as well as the= gaussian 09 online manual and I couldn't find how to access this param= eter for these functionals.

Anyone knows if it is possible to change this parameter and how ca= n I do it?

Thank you in advance,

Dem=E9trio Filho

--f46d043890d7e5d51304c9adbdc7-- From owner-chemistry@ccl.net Fri Sep 14 17:16:00 2012 From: "Demetrio Antonio da Silva Filho dasf*o*unb.br" To: CCL Subject: CCL:G: Changing gamma or w factor in DFT functionals available in G09 Message-Id: <-47605-120914144432-24193-vIWXtALq11HKvK9kGOehSg[-]server.ccl.net> X-Original-From: Demetrio Antonio da Silva Filho Content-Type: multipart/alternative; boundary="=_1OEQPXxkR_ZQU3sGLsiFK-A" Date: Fri, 14 Sep 2012 15:44:22 -0300 MIME-Version: 1.0 Sent to CCL by: Demetrio Antonio da Silva Filho [dasf]-[unb.br] This message is in MIME format. --=_1OEQPXxkR_ZQU3sGLsiFK-A Content-Type: text/plain; charset=ISO-8859-1; format=flowed; DelSp=Yes Content-Description: Mensagem de Texto Puro Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Dear CCL'ers, I am trying to find how to change the gamma or w factor for certain functionals, such as wPBEh, WB97, wB97X, without much success. =A0 I have searched the IOP list as well as the gaussian 09 online manual and I couldn't find how to access this parameter for these functionals. Anyone knows if it is possible to change this parameter and how can I do it? Thank you in advance, Dem=E9trio Filho --=_1OEQPXxkR_ZQU3sGLsiFK-A Content-Type: text/html; charset=ISO-8859-1 Content-Description: Mensagem HTML Content-Disposition: inline Content-Transfer-Encoding: quoted-printable

Dear CCL'ers,=


I am trying to find how to change the gamma or w factor for certain functio= nals, such as wPBEh, WB97, wB97X, without much success.
 
I have searched the IOP = list as well as the gaussian 09 online manual and I couldn't find how to ac= cess this parameter for these functionals.

Anyone knows if it is possible to change this parameter and how can I do it= ?

Thank you in advance,

Dem=E9trio Filho
--=_1OEQPXxkR_ZQU3sGLsiFK-A--