From owner-chemistry@ccl.net Wed Dec 31 11:21:01 2008 From: "Roman D Gorbunov rgorbuno[*]aecom.yu.edu" To: CCL Subject: CCL: Transition Dipole Moments in Gaussian Message-Id: <-38380-081231111949-23198-5yEiJFSpWRD6xA5X8eka8w|server.ccl.net> X-Original-From: "Roman D Gorbunov" Date: Wed, 31 Dec 2008 11:19:44 -0500 Sent to CCL by: "Roman D Gorbunov" [rgorbuno+/-aecom.yu.edu] Dear Jianping Wang, Thank you for your answer. However I cannot find the "electric components" in my output file. You mean "electric components" of what? And in which form they are given? In my output file I have date in the following form: Dipole derivatives wrt mode 1: -1.63752D-01 7.85856D-01 -1.21676D+00 Vibrational polarizability contributions from mode 1 3.6068932 83.0704853 199.1454278 Vibrational hyperpolarizability contributions from mode 1 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 2: 1.93037D-02 -2.30767D-01 -5.74025D-01 Vibrational polarizability contributions from mode 2 0.0340628 4.8679462 30.1203643 Vibrational hyperpolarizability contributions from mode 2 0.0000000 0.0000000 0.0000000 And so on. After that block I have the "normal mode analysis" part: Diagonal vibrational polarizability: 236.0712999 407.3173318 444.4658897 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 4 5 A A A A A Frequencies --- 14.1444 17.1580 28.2750 30.5759 40.1941 Reduced masses --- 6.0969 7.0568 5.8666 6.4246 6.5633 Force constants --- 0.0007 0.0012 0.0028 0.0035 0.0062 IR Intensities --- 2.1249 0.3831 2.1005 0.1977 4.3406 So, I do not see there something like "electric components". Thank you for your help, Roman From owner-chemistry@ccl.net Wed Dec 31 16:29:01 2008 From: "Yutao Yue Yutao.Yue%x%gmail.com" To: CCL Subject: CCL:G: Problem with Molden reading Gaussian outputs Message-Id: <-38381-081231161202-24599-er21KhxPt4ByONE83aa9bw===server.ccl.net> X-Original-From: "Yutao Yue" Date: Wed, 31 Dec 2008 16:11:58 -0500 Sent to CCL by: "Yutao Yue" [Yutao.Yue===gmail.com] I have been experiencing errors while reading a Gaussian 03 single point calculation log file to Molden (with different versions) in order to view electron density. It is a molecule of 52 atoms, the route section reads: #P UBPW91/6-311G* 5D SCF(tight,QC,Maxcyc=256,Vshift=-1) POP=NBO GFINPU T IOP(6/7=3) IOP(2/11=1) Guess=Read I'm reading a finished .chk file as guess, just to print out basis set, MOs, etc. When I read the log file into Molden, the error message reads: First standard orientation encountered used for density calculations Use keyword gfinput in gaussian inputfile error While reading Basis set I can view the molecule in Molden after reading but cannot enter the "Density Mode" to view electron density etc. Does anybody know what is wrong? I certainly used GFINPUT and can see the basis set information in the log file, is there a problem of format or something? Thanks a lot and wish everybody a happy new year of 2009! -Yutao