From owner-chemistry@ccl.net Sat Feb 27 00:07:00 2016 From: "Bulumoni Kalita bulumoni() dibru.ac.in" To: CCL Subject: CCL: SCF convergence problem with M06L functional in Gaussian 09 Message-Id: <-52060-160227000340-6020-2t+iDqin8OgH0ZX0HMBKAQ===server.ccl.net> X-Original-From: "Bulumoni Kalita" Date: Sat, 27 Feb 2016 00:03:39 -0500 Sent to CCL by: "Bulumoni Kalita" [bulumoni|-|dibru.ac.in] Dear Users, Thank you very much for your replies. The error shows as "Convergence failure -- run terminated" The input is as follows %chk=Pd4_3.chk # opt(maxcycle=500) um06l/genecp nosym Pd4 0 1 Pd 1.55076100 -0.20840900 -0.52663500 Pd -0.96047300 -1.23708300 -0.51996300 Pd 0.00639500 -0.00412900 1.56159200 Pd -0.59668400 1.44962100 -0.51499300 Pd 0 LANL2DZ **** Pd 0 LANL2DZ Freezing one atom also did not solve the problem. Look forward for your discussion. From owner-chemistry@ccl.net Sat Feb 27 12:00:01 2016 From: "Mark Andrew Blitz m.blitz###leeds.ac.uk" To: CCL Subject: CCL: MESMER 4.1 Message-Id: <-52061-160227115711-4498-evYLETtAUjqSdCchaPhhzA---server.ccl.net> X-Original-From: "Mark Andrew Blitz" Date: Sat, 27 Feb 2016 11:57:10 -0500 Sent to CCL by: "Mark Andrew Blitz" [m.blitz~!~leeds.ac.uk] On behalf of the MESMER team, I am delighted to announce that MESMER 4.1 (Master Equation Solver for Multi Energy-well Reactions) is now available for download. MESMER is designed to analyse and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyse experimental data, fit model parameters and represent rate coefficients in formats that can be used directly in large scale simulations (e.g. Cantera or Chemkin). The Windows installer and Linux tar file are located at: http://sourceforge.net/projects/mesmer/ The source can also be viewed and downloaded from this site. There are also bug and feature request tracking facilities which we encourage you to use. The following new features have been implemented: Thermodynamic table altered to allow both analytical and density of states based calculation of thermodynamic functions to be reported and so compared. Heat capacity added to Thermodynamic table. Error propagation method added. Quantum mechanical hindered rotor method has been extended to include sine terms for the expansion of the angular dependent internal moment of inertia. A number of bug fixes have been made. If you have any comments or suggestions, please do not hesitate to let us know, either through the above site or by email (Mark Blitz(M.Blitz---leeds.ac.uk), Struan Robertson(struanhrobertson---gmail.com) and Robin Shannon(r.shannon---gmail.com) would be very happy to receive feedback). More information is available at the MESMER website: http://www.chem.leeds.ac.uk/mesmer.html Also some of the implementation details of MESMER are described in Journal of Physical Chemistry A, 95459560, 116 (2012). A web based graphical user interface for creating MESMER input files., develop by Dr. Xiaoqing You and colleagues of the University of Tsinghua, in collaboration with the MESMER team, is available for testing and can be found at the following address: http://www.cce.tsinghua.edu.cn:8000/ Dr. You and the MESMER team would welcome feedback on this interface. The MESMER team also participate in the MEIC (Master Equation Inter- Comparison), details of which are available from Prof. John Barker (jrbarker---umich.edu). Regards, Mark Mark Blitz School of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT. U.K. Tel 0113 343 6594 Email: M.Blitz---leeds.ac.uk From owner-chemistry@ccl.net Sat Feb 27 12:38:01 2016 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor---fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09 Message-Id: <-52062-160227100503-19982-4rueGL44kDMmBcaj4lb2XA###server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Sat, 27 Feb 2016 15:33:11 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor,fluor.quimica.uniovi.es] On Sat, Feb 27, 2016 at 12:03:39AM -0500, Bulumoni Kalita bulumoni() dibru.ac.in wrote: > > Sent to CCL by: "Bulumoni Kalita" [bulumoni|-|dibru.ac.in] > Dear Users, > Thank you very much for your replies. The error shows as > > "Convergence failure -- run terminated" > > The input is as follows > > %chk=Pd4_3.chk > # opt(maxcycle=500) um06l/genecp nosym > > Pd4 > > 0 1 > Pd 1.55076100 -0.20840900 -0.52663500 > Pd -0.96047300 -1.23708300 -0.51996300 > Pd 0.00639500 -0.00412900 1.56159200 > Pd -0.59668400 1.44962100 -0.51499300 > > Pd 0 > LANL2DZ > **** > > Pd 0 > LANL2DZ > > Freezing one atom also did not solve the problem. > > Look forward for your discussion. Try damping. Your tetrahedral molecule might be breathing in and out or flexing in a cycle ... On the use of damping on g09 see: Good luck, -- . . "Research is to see what everybody else has seen, and to / `' \ think what nobody else has thought"-- Albert Szent-Gyorgi /(o)(o)\ /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor-,-fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ From owner-chemistry@ccl.net Sat Feb 27 15:45:01 2016 From: "Vijay Singh Parmar vsparmar|a|iiserb.ac.in" To: CCL Subject: CCL: ZFS calculation of Single-Ion-Magnet Message-Id: <-52063-160227153920-18914-GTN2CVnCUo9SOLpQ3tthlw(a)server.ccl.net> X-Original-From: Vijay Singh Parmar Content-Type: multipart/alternative; boundary=94eb2c07f7f4ab25ad052cc668a6 Date: Sun, 28 Feb 2016 02:08:45 +0530 MIME-Version: 1.0 Sent to CCL by: Vijay Singh Parmar [vsparmar-*-iiserb.ac.in] --94eb2c07f7f4ab25ad052cc668a6 Content-Type: text/plain; charset=UTF-8 Respected computational chemists, I am a beginner in computational chemistry. I am trying to calculate the ZFS parameters of a single-ion-magnet(showing slow relaxation of magnetization below 5 Kelvin) using ORCA and Guassian09. My concern here is: Should I try the zfs calculation after geometry optimization of the structure or we should directly use the coordinates from x-ray diffraction data of the single crystal collected at 140K? Thanks in Advance -- Vijay Singh Parmar Department of Chemistry Contact: +91-9691888500 IISER Bhopal Bhouri --94eb2c07f7f4ab25ad052cc668a6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Respected computational c= hemists,

I am a beginner in computational chemist= ry.

I am trying to calculate the ZFS parameters of = a single-ion-magnet(showing slow relaxation of magnetization below 5 Kelvin= ) using ORCA and Guassian09.

My concern here = is: Should I try the zfs calculation after geometry optimization of the str= ucture or we should directly use the coordinates=C2=A0from x-ray diffractio= n data of the single crystal collected at 140K?

Thanks in Advance=C2= =A0

--
Vijay Singh Parmar<= /font>
Department of Chemistry=C2=A0
Contact: +91-9691888500IISER Bhopal
Bhouri
=
--94eb2c07f7f4ab25ad052cc668a6-- From owner-chemistry@ccl.net Sat Feb 27 21:47:01 2016 From: "Manish Gupta mkgupta5,+,gmail.com" To: CCL Subject: CCL: Software or web based server for ANN-QSAR Message-Id: <-52064-160227205905-23597-vPl+R4nzmpiZZ97CD6T/2A[A]server.ccl.net> X-Original-From: "Manish Gupta" Date: Sat, 27 Feb 2016 20:59:04 -0500 Sent to CCL by: "Manish Gupta" [mkgupta5()gmail.com] Hi I wish to perform ANN-based QSAR modeling. Can anyone suggest some free software or web-based server for ANN-based QSAR modeling. Thanks