From owner-chemistry@ccl.net Tue Jan 3 03:03:01 2012 From: "Eli Lam elizabeth.shlam-$-gmail.com" To: CCL Subject: CCL: Soc matrix elements Message-Id: <-46106-120103030217-20755-zVUuSLa9REs/yTi0LdfGbA^server.ccl.net> X-Original-From: "Eli Lam" Date: Tue, 3 Jan 2012 03:02:16 -0500 Sent to CCL by: "Eli Lam" [elizabeth.shlam^^gmail.com] Dear CCLers, Happy New Year to all! I've been learnt that the matrix element relates directly to the radiative constant by the relation: kr proportional to [sum to n of /(E(Sn)-E(Tm)]^2 In this case, I'd like to clarify 1) if the element is an imaginary number when breaks down into X, Y, Z components? (as there's an imaginary part in each direction as illustrated in Intro. to Ligand Field Theory by Ballhausen) 2) is kr proportional to the modulus of ? Thank you so much! Regards, Eli From owner-chemistry@ccl.net Tue Jan 3 10:15:00 2012 From: "eurisco1^_^pochta.ru" To: CCL Subject: CCL: Opt Ir Message-Id: <-46107-120103094326-28451-yRp7TfZzFByC4eBm8ZEMIA^server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="utf-8"; reply-type=response Date: Tue, 3 Jan 2012 18:43:00 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1=pochta.ru] Dear Enrico, Once more suggestions related to your input fule and input kindly provided by Mr. Quartarolo Domenico: 1) you don't need geom=connectivity if you use quantum chemical methods. Moreover this keyword is excess if you don't provide the connectivity information. 2) I would suggest to use %mem and %nproc keywords to manage with RAM and number of cores which are available to the job execution. It will be more effective way to achieve results. I hope that it will be helpful. Sincerely, Ol Ga PS: Happy New Year and Happy Computing! -----Исходное сообщение----- > From: quartarolo.:.unical.it Sent: Monday, January 02, 2012 12:20 AM To: Ga, Ol Subject: CCL: Opt Ir Sent to CCL by: quartarolo()unical.it Hi Enrico, the basis set you specified for H, C, N is actually the 6-311G** (not the 6-31G**) Try this more simplified input, it should run correctly: %chk=C:\Users\Enrico D\Desktop\untitled.chk # opt b3lyp/gen geom=connectivity pop=readradii pseudo=read Title Card Required 0 2 C 4.52524339 -0.09789019 2.09918254 C 3.58526629 -0.89810430 2.66166782 C 2.16060863 -0.87790671 2.08644558 N 1.89131084 -0.10912498 1.06781310 C 2.87063215 0.79462362 0.50077553 C 4.14433529 0.82203192 0.93328089 C 2.36495899 -1.07611783 -1.73532275 C 3.07282971 -2.04729069 -2.35808347 C 2.67158031 -3.52286997 -2.16711577 C 1.63540872 -3.82039466 -1.35136189 C 0.92544191 -2.66284087 -0.61696888 N 1.25038260 -1.42865530 -0.84065937 C 2.27458504 1.68822117 -0.59281571 C -0.17709921 -2.84028339 0.44788877 N 1.02790642 1.46791074 -0.85299512 C 0.27047404 2.31633228 -1.78632456 C 0.88180505 3.34262513 -2.42805988 C 2.39321155 3.57664864 -2.19460938 C 3.05829404 2.78634339 -1.33361539 C -0.70639411 -4.02371643 0.81746027 C -1.78308419 -4.02577927 1.91154722 C -2.14598961 -2.83846944 2.46041817 C -1.48703818 -1.52572133 1.96649518 N -0.61883464 -1.57713716 1.02721368 C 0.00317921 2.59457560 1.23445649 C -2.00068776 -1.75537921 -1.15250447 C -3.30959452 -2.04007365 -1.42630746 C -4.39639936 -0.99840846 -1.14450162 C -4.01934124 0.21259440 -0.68009321 C -2.53701277 0.45101721 -0.34391680 N -1.64496872 -0.46292074 -0.54224945 C -2.00436700 1.75465046 0.25497495 N -0.63235221 1.64078279 0.63043748 C -2.70806131 2.89722014 0.42202369 C -1.98581367 4.09670511 1.03068660 C -0.69970689 3.95276783 1.43536085 Ir 0.20196186 -0.05942432 0.09007759 C -2.69947791 5.44015676 1.17583915 C -5.88263065 -1.31768418 -1.36582379 H 5.52477236 -0.10493351 2.46044743 H 3.82649437 -1.53664648 3.48829239 H 1.39634830 -1.49388882 2.50469339 H 4.86806643 1.45044888 0.47625965 H 2.62364433 -0.04867091 -1.88561675 H 3.89418142 -1.79329586 -2.99220542 H 3.19397990 -4.30229742 -2.68511152 H 1.31721395 -4.83716921 -1.22805178 H -0.75919384 2.12854818 -1.96194227 H 0.32981645 3.98394670 -3.08566184 H 2.89570579 4.35974192 -2.70595458 H 4.11516211 2.92237061 -1.16173806 H -0.37737595 -4.93096285 0.36873421 H -2.24265851 -4.93827433 2.22891500 H -2.87415955 -2.81220394 3.23922825 H -1.73922652 -0.58965493 2.38944166 H 0.99228408 2.44563809 1.55899263 H -1.24456564 -2.47342388 -1.35666764 H -3.57950279 -2.99553077 -1.82065418 H -4.73714534 0.98963747 -0.54389424 H -3.73623277 2.96959671 0.13831815 H -0.17656624 4.76521447 1.88674474 H -2.29104719 5.95573156 2.01578638 H -2.56726005 6.03898443 0.29550235 H -3.73804492 5.25603739 1.33016926 H -6.40412091 -0.42280596 -1.63561403 H -5.98729174 -2.03846204 -2.15247805 H -6.28981462 -1.71557160 -0.46128773 H C N 0 6-311G** **** Ir 0 LANL2DZ **** Ir 0 LANL2DZ Ir 0.82 best regards Quartarolo Domenico ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. **** Riservatezza / Confidentiality **** In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di protezione dei dati personali, le informazioni contenute in questo messaggio sono strettamente riservate ed esclusivamente indirizzate al destinatario indicato (oppure alla persona responsabile di rimetterlo al destinatario). Vogliate tener presente che qualsiasi uso, riproduzione o divulgazione di questo messaggio e' vietato. Nel caso in cui aveste ricevuto questo messaggio per errore, vogliate cortesemente avvertire il mittente e distruggere il presente messaggio.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jan 3 14:06:00 2012 From: "Arindam Ganguly arindamganguly%x%gmail.com" To: CCL Subject: CCL:G: NIR Spectra Simulation Message-Id: <-46108-120103140544-25906-a5ebg9yxaCUSXIcCCWfCcQ(a)server.ccl.net> X-Original-From: "Arindam Ganguly" Date: Tue, 3 Jan 2012 14:05:43 -0500 Sent to CCL by: "Arindam Ganguly" [arindamganguly .. gmail.com] Hi CCL Users, Wishing you all A Very Happy New Year. Could any one of you suggest a NIR Spectral Simulator? I know Gaussian 03W can perform IR/Raman simulations. Thank you. Sincerely, Arindam From owner-chemistry@ccl.net Tue Jan 3 17:31:00 2012 From: "Benjamin Stein benjamin.w.stein]*[gmail.com" To: CCL Subject: CCL:G: NIR Spectra Simulation Message-Id: <-46109-120103172639-4549-bLh7h+6wlD4Roe020u5nzg-,-server.ccl.net> X-Original-From: Benjamin Stein Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 3 Jan 2012 15:26:30 -0700 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Benjamin Stein [benjamin.w.stein.- -.gmail.com] Hi Arindam, For NIR electronic transitions, TDDFT can work pretty well (depending on the system, of course). If that is what you're after let me know, I have a bit of experience in dealing with TDDFT of NIR electronic transitions. What I'm guessing you're looking for are NIR vibrational (overtone/combination) prediction, and unfortunately this is a tricker problem (unless you're willing to use the harmonic approximation, which is quite poor when dealing with overtones). Gaussian can do anharmonic calculations, but they are very time consuming. Also GAMESS has some nice functionality in this area as well (VSCF) but again, these are expensive calculations. Take a look at some previous ccl discussions: http://www.ccl.net/cgi-bin/ccl/message-new?2011+10+19+002 http://www.ccl.net/cgi-bin/ccl/message-new?2009+03+16+003 http://www.ccl.net/cgi-bin/ccl/message-new?2007+12+15+004 Hopefully someone else could chime in on the overtone/combination vibrational calculations? Good luck, Ben On Jan 3, 2012, at 12:05 PM, Arindam Ganguly arindamganguly%x%gmail.com wrote: > > Sent to CCL by: "Arindam Ganguly" [arindamganguly .. gmail.com] > Hi CCL Users, > Wishing you all A Very Happy New Year. Could any one of you suggest a NIR > Spectral Simulator? I know Gaussian 03W can perform IR/Raman simulations. Thank > you. > > Sincerely, > Arindam> > From owner-chemistry@ccl.net Tue Jan 3 19:24:00 2012 From: "Jim Kress ccl_nospam]![kressworks.com" To: CCL Subject: CCL:G: NIR Spectra Simulation Message-Id: <-46110-120103190938-18489-cf67UhEWWKfZFmkMc4eHiw~~server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 3 Jan 2012 19:09:26 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam(a)kressworks.com] Take a look at ORCA http://www.thch.uni-bonn.de/tc/orca/ Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com,+,ccl.net] On Behalf > Of Benjamin Stein benjamin.w.stein]*[gmail.com > Sent: Tuesday, January 03, 2012 5:26 PM > To: Kress, Jim > Subject: CCL:G: NIR Spectra Simulation > > > Sent to CCL by: Benjamin Stein [benjamin.w.stein.,+,.gmail.com] Hi Arindam, > > For NIR electronic transitions, TDDFT can work pretty well (depending on the > system, of course). If that is what you're after let me know, I have a bit of > experience in dealing with TDDFT of NIR electronic transitions. > > What I'm guessing you're looking for are NIR vibrational > (overtone/combination) prediction, and unfortunately this is a tricker > problem (unless you're willing to use the harmonic approximation, which is > quite poor when dealing with overtones). Gaussian can do anharmonic > calculations, but they are very time consuming. Also GAMESS has some nice > functionality in this area as well (VSCF) but again, these are expensive > calculations. > > Take a look at some previous ccl discussions: > http://www.ccl.net/cgi-bin/ccl/message-new?2011+10+19+002 > http://www.ccl.net/cgi-bin/ccl/message-new?2009+03+16+003 > http://www.ccl.net/cgi-bin/ccl/message-new?2007+12+15+004 > > Hopefully someone else could chime in on the overtone/combination > vibrational calculations? > > Good luck, > Ben > > > On Jan 3, 2012, at 12:05 PM, Arindam Ganguly arindamganguly%x%gmail.com > wrote: > > > > > Sent to CCL by: "Arindam Ganguly" [arindamganguly .. gmail.com] Hi > > CCL Users, Wishing you all A Very Happy New Year. Could any one of you > > suggest a NIR Spectral Simulator? I know Gaussian 03W can perform > > IR/Raman simulations. Thank you. > > > > Sincerely, > > ArindamTo > recover the email address of the author of the message, please change the > strange characters on the top line to the ,+, sign. You can also look up the X- > Original-From: line in the mail header.>