From owner-chemistry@ccl.net Sun Nov 13 07:17:01 2011 From: "=?ISO-8859-1?Q?Juan_Arag=F3?= juan.arago*uv.es" To: CCL Subject: CCL:G: Raman intensities in Gaussian Message-Id: <-45875-111113071414-31869-FWLMdzf50W7buyiUUMCtIg---server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Juan_Arag=F3?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 13 Nov 2011 13:14:03 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago(_)uv.es] Dear Steve Williams, Thanks very much for your such quick answer. With the last paper that you recommended me and the Long book, it has been enough to answer my doubts. Juan El 12/11/2011 19:19, willsd^-^appstate.edu escribió: > Sent to CCL by: [willsd[]appstate.edu] > Gaussian computes Raman activites which are a major, but not the only, > contributor to measured Raman intensities. The intensity depends also on: laser > excitation and observation directions, polarizations of same, laser frequency, > type of detector (power or photon counting), and temperature. A recent CCL > posting described a python tool to convert activity into intensity which listed > the following references for how this conversion was done: > > Raman intensities are obtained according to: > [1] P.L. Polavaru, J. Phys. Chem. 94 (1990) 8106. > [2] V. Krishnakumar, G. Keresztury, T. Sundius, R. Ramasamy, J. Mol. Struct. > 702 (2004) 9. > [3] S.D. Williams, T.J. Johnson, T.P. Gibbons, C.L. Kitchens, Theor. Chem. > Acc. 117 (2007) 283. > > Steve Williams > > ----- Original Message ----- >> From: "Juan Aragó juan.arago]![uv.es" > Date: Saturday, November 12, 2011 8:32 am > Subject: CCL:G: Raman intensities in Gaussian > To: "Williams, Steve " > >> Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago[a]uv.es] >> Dear all, >> >> I'm trying to look for how gaussian computes Raman intensities but >> my >> search has not been very successful. Could someone recommend me any >> paper where I can find this information? >> Thanks in advance. >> Juan >> >> -- >> ------------------------------------------------------------- >> Juan Aragó March >> >> Universitat de València >> Instituto de Ciencia Molecular >> Catedrático José Beltrán nº2 >> E-46980 Paterna (Valencia) >> España >> >> Despacho 0.1.6 e-mail: juan.aragó >> Phone: +34 963544428 fax: +34 963543274 >> ------------------------------------------------------------- >> >> >> >> -= This is automatically added to each message by the mailing >> script =- >> To recover the email address of the author of the message, please >> changethe strange characters on the top line to the %% sign. You can >> also> Conferences: >> http://server.ccl.net/chemistry/announcements/conferences/> > > -- ------------------------------------------------------------- Juan Aragó March Universitat de València Instituto de Ciencia Molecular Catedrático José Beltrán nº2 E-46980 Paterna (Valencia) España Despacho 0.1.6 e-mail: juan.aragó Phone: +34 963544428 fax: +34 963543274 ------------------------------------------------------------- From owner-chemistry@ccl.net Sun Nov 13 16:47:00 2011 From: "Josh Marell mare0051-#-umn.edu" To: CCL Subject: CCL: Convergence During Frequency Analysis Message-Id: <-45876-111113163339-27778-l/GvznfEo2jKzjpeqd4OjQ%%server.ccl.net> X-Original-From: Josh Marell Content-Type: multipart/alternative; boundary=20cf3056431f7d76d404b1a48115 Date: Sun, 13 Nov 2011 15:33:11 -0600 MIME-Version: 1.0 Sent to CCL by: Josh Marell [mare0051-,-umn.edu] --20cf3056431f7d76d404b1a48115 Content-Type: text/plain; charset=ISO-8859-1 Hello, I am optimizing a geometry at the m062x/6-31+g(d,p) level, and then I perform a frequency analysis. During the optimization step (and utilizing opt=verytight), I ensure that I am getting full convergence and see: Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES However, then I carry out a frequency analysis using the following route section: # m062x/6-31+g(d,p) freq integral(ultrafinegrid) scrf=check geom=checkpoint And at the end of the output file for the frequency analysis, it indicates in this specific case that none of the criteria have converged (this is after the line that specifies the axes has been restored to the original set) Item Value Threshold Converged? Maximum Force 0.024599 0.000450 NO RMS Force 0.005725 0.000300 NO Maximum Displacement 0.311758 0.001800 NO RMS Displacement 0.083739 0.001200 NO Predicted change in Energy=-4.741844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Is this telling me the results of the frequency analysis are not reliable? I guess I'm unclear why the geometry that converged with verytight requirement is now not converging during the frequency job (assuming I'm understanding the implication of the above correctly). Thank you, Josh --20cf3056431f7d76d404b1a48115 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

I am optimizing a geometry at the m062x/6-31+g(d,= p) level, and then I perform a frequency analysis. =A0During the optimizati= on step (and utilizing opt=3Dverytight), I ensure that I am getting full co= nvergence and see:

Maximum Force =A0 =A0 =A0 =A0 =A0 =A00.000000 =A0 = =A0 0.000002 =A0 =A0 YES
=A0RMS =A0 =A0 Force =A0 =A0 =A0 =A0 =A0= =A00.000000 =A0 =A0 0.000001 =A0 =A0 YES
=A0Maximum Displacement= =A0 =A0 0.000005 =A0 =A0 0.000006 =A0 =A0 YES
=A0RMS =A0 =A0 Displacement =A0 =A0 0.000001 =A0 =A0 0.000004 =A0 =A0 YES

However, then I carry out a frequency analysi= s using the following route section:
# m062x/6-31+g(d,p) freq int= egral(ultrafinegrid) scrf=3Dcheck geom=3Dcheckpoint

And at the end of the output file for the frequency ana= lysis, it indicates in this specific case that none of the criteria have co= nverged (this is after the line that specifies the axes has been restored t= o the original set)

=A0 =A0 =A0 =A0 =A0Item =A0 =A0 =A0 =A0 =A0 =A0 = =A0 Value =A0 =A0 Threshold =A0Converged?
=A0Maximum Force =A0 =A0 =A0 =A0 =A0 =A00.024599 =A0 =A0 0.000450 =A0 = =A0 NO=A0
=A0RMS =A0 =A0 Force =A0 =A0 =A0 =A0 =A0 =A00.005725 = =A0 =A0 0.000300 =A0 =A0 NO=A0
=A0Maximum Displacement =A0 =A0 0.= 311758 =A0 =A0 0.001800 =A0 =A0 NO=A0
=A0RMS =A0 =A0 Displacement= =A0 =A0 0.083739 =A0 =A0 0.001200 =A0 =A0 NO=A0
=A0Predicted change in Energy=3D-4.741844D-03
=A0GradGradGra= dGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Is this telling me the results of the frequency analysis = are not reliable? =A0I guess I'm unclear why the geometry that converge= d with verytight requirement is now not converging during the frequency job= (assuming I'm understanding the implication of the above correctly).

Thank you,

Josh
--20cf3056431f7d76d404b1a48115-- From owner-chemistry@ccl.net Sun Nov 13 18:47:01 2011 From: "Brian Salter-Duke brian.james.duke_._gmail.com" To: CCL Subject: CCL: Convergence During Frequency Analysis Message-Id: <-45877-111113181747-25551-qY+GdqawXwxgKC8UGqbjBQ{}server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Mon, 14 Nov 2011 10:10:28 +1100 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [brian.james.duke=gmail.com] On Sun, Nov 13, 2011 at 03:33:11PM -0600, Josh Marell mare0051-#-umn.edu wrote: > Hello, > > I am optimizing a geometry at the m062x/6-31+g(d,p) level, and then I > perform a frequency analysis. During the optimization step (and utilizing > opt=verytight), I ensure that I am getting full convergence and see: > > Maximum Force 0.000000 0.000002 YES > RMS Force 0.000000 0.000001 YES > Maximum Displacement 0.000005 0.000006 YES > RMS Displacement 0.000001 0.000004 YES > > However, then I carry out a frequency analysis using the following route > section: > # m062x/6-31+g(d,p) freq integral(ultrafinegrid) scrf=check geom=checkpoint > > And at the end of the output file for the frequency analysis, it indicates > in this specific case that none of the criteria have converged (this is > after the line that specifies the axes has been restored to the original > set) > > Item Value Threshold Converged? > Maximum Force 0.024599 0.000450 NO > RMS Force 0.005725 0.000300 NO > Maximum Displacement 0.311758 0.001800 NO > RMS Displacement 0.083739 0.001200 NO > Predicted change in Energy=-4.741844D-03 > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Is the energy in the freq run identical to the energy in the last step of the optimisation run? Did you have "integral(ultrafinegrid)" and scrf in the opt run? > Is this telling me the results of the frequency analysis are not reliable? It is certainly telling you something is wrong. Brian. > I guess I'm unclear why the geometry that converged with verytight > requirement is now not converging during the frequency job (assuming I'm > understanding the implication of the above correctly). > > Thank you, > > Josh -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke^_^monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Sun Nov 13 20:42:01 2011 From: "Jose R. Valverde jrvalverde:+:cnb.csic.es" To: CCL Subject: CCL: Book of computational chemistry Message-Id: <-45878-111113181538-18951-a6J80qY9t0/CxAyrLbHK/g%x%server.ccl.net> X-Original-From: "Jose R. Valverde" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15 Date: Mon, 14 Nov 2011 00:15:24 +0100 Mime-Version: 1.0 Sent to CCL by: "Jose R. Valverde" [jrvalverde-x-cnb.csic.es] I don't think so. It is true there is a tax, for private copying. That is intended to cover only private copies of materials you have bought yourself as I understand it. And it is actually this that has raised so many protest against what most people consider an abuse (that you pay for your private backup copy even if you do not make any). Copyright is a serious issue and Spanish Copyright law makes it very clear under which circumstances you can use copyrighted materials and to which extent. And Spanish law is pretty clear on that: you cannot make copies of books. Dot. There is a grey area regarding use of P2P networks for broadcasting materials for non-profit use. Agreed. And it is composed by abusive practice > from the Spanish copyright agencies which more often than not try to forbid what any common sense should consider fair use (even demanding royalties from the use of copyleft or CC music), which has made most of society and many judges to stand against them. That has meant often that justice would be reluctant to rule for them, protecting common people. But abuse from one side does not justify abuse from the other. Not at least in a Rechtsstaat (state of law). In that you are right: it depends on your jurisdiction, if you do not live in a state that respects rights, then YMMV. j On Thu, 10 Nov 2011 09:01:17 +0100 "Adrià Cereto Massagué adrian.cereto*_*gmail.com" wrote: > Hello, > > El 9 de novembre de 2011 14:35, G. Gopakumar gopakumar.gopinadhan(-) > googlemail.com ha escrit: > > > It is illegal, and is > > not a good practice. > > > > Wether it is legal or not, it depends on your local laws. In Spain it is > completely legal, for example. > > Wether it is a good practice or not, that is a different topic, which I > find very subjective. Personally I think that sharing knowledge should not > be considered as a bad practice, because you know, science is all about > that. But that is something which should be discussed elsewhere, not in > this list. > > But anyways, I think that asking people to send books for free in this list > is at least impolite and out of place. > > Adrià > > > > > > > > > On 9 November 2011 11:53, Vijay Kumar Tak takvijay:+:gmail.com > .. ccl.net> wrote: > > > >> > >> Sent to CCL by: "Vijay Kumar Tak" [takvijay===gmail.com] > >> Hello Everybody, > >> If any one have electronic copy of these two books, please send me as an > >> attached document. > >> 1.A Laboratory Book of Computational Organic Chemistry > >> by: W.J. Hehre, A.J. Shusterman, and W.W. Huang and > >> 2.Computational Advances In Organic Chemistry: Molecular Structure And > >> Reactivity by Cemil Vgretir, Imre G. Csizmadia, Cemil Ogretir. > >> Thanks in advance. > >> Vijay Tak > >> > >> > >> > > > > > > -- EMBnet/CNB Scientific Computing Service Solving all your computer needs for Scientific Research. http://bioportal.cnb.csic.es http://www.es.embnet.org