From owner-chemistry@ccl.net Thu Oct 22 12:08:01 2015 From: "Yasmin Hemberger hemberger-$-chemie.uni-wuerzburg.de" To: CCL Subject: CCL: Electron densities derived from TDA-B2PLYP calculations (ORCA) Message-Id: <-51824-151022113705-29275-Q/Fbt+eGGk2wICY08FuWOQ-.-server.ccl.net> X-Original-From: "Yasmin Hemberger" Date: Thu, 22 Oct 2015 11:37:03 -0400 Sent to CCL by: "Yasmin Hemberger" [hemberger*chemie.uni-wuerzburg.de] Dear All, Is there a way to plot the electron density differences from a TDA-B2PLYP excited states calculation with ORCA after the CIS(D) type correction and not just the hybrid TDA-B2LYP results? Is there maybe a flag to tell ORCA to calculate the electronic densities over the projected CISD wave function? Thank you very much! Yasmin ----------------- Yasmin Hemberger University of Wrzburg, Department of Organic Chemistry hemberger]*[chemie.uni-wuerzburg.de From owner-chemistry@ccl.net Thu Oct 22 12:43:01 2015 From: "Emanuele Rossini erossini%%zedat.fu-berlin.de" To: CCL Subject: CCL:G: Gaussian ONIOM problem Message-Id: <-51825-151022120911-19230-zBwu9uFTZ/6Mv1OkQ6Z9qw!^!server.ccl.net> X-Original-From: "Emanuele Rossini" Date: Thu, 22 Oct 2015 12:09:10 -0400 Sent to CCL by: "Emanuele Rossini" [erossini^zedat.fu-berlin.de] Dear all, I would like to ask you a general question about ONIOM calculations in Gaussian. I would like to perform a two layers QM/MM energy minimization (DFT/Amber). Is it possible to freeze the atomic coordinates of the model system exclusively during the low level steps (i.e. the classically treated atoms that are also considered by the QM part)? In case it is possible, how should the input be set? Best regards, Emanuele Rossini erossini_+_zedat.fu-berlin.de Macromolecular Modelling Group, Freie Universitt Berlin, Fabeckstr. 36a, D-14195, Germany, Berlin-Dahlem From owner-chemistry@ccl.net Thu Oct 22 14:07:00 2015 From: "Frank Neese frank.neese++cec.mpg.de" To: CCL Subject: CCL: Electron densities derived from TDA-B2PLYP calculations (ORCA) Message-Id: <-51826-151022140550-410-PZDjAFLb0q86O9if63jQ2Q{}server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15"; format=flowed Date: Thu, 22 Oct 2015 20:05:42 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [frank.neese|*|cec.mpg.de] Dear Yasmin, unfortunately no. The (D) correction only corrects the energy. The excited state wavefunction and density is just the hybrid TDA-B2LYP. best, Frank Am 22.10.15 um 17:37 schrieb Yasmin Hemberger hemberger-$-chemie.uni-wuerzburg.de: > Sent to CCL by: "Yasmin Hemberger" [hemberger*chemie.uni-wuerzburg.de] > Dear All, > > Is there a way to plot the electron density differences from a TDA-B2PLYP > excited states calculation with ORCA after the CIS(D) type correction and > not just the hybrid TDA-B2LYP results? > > Is there maybe a flag to tell ORCA to calculate the electronic densities > over the projected CISD wave function? > > Thank you very much! > Yasmin > > ----------------- > Yasmin Hemberger > University of Wrzburg, > Department of Organic Chemistry > hemberger[]chemie.uni-wuerzburg.de> > -- ------------------------------------------------------------------------- Prof. Dr. Frank Neese - Director - Max-Planck Institute for Chemical Energy Conversion Stiftstr. 34-36 D-45470 Mülheim an der Ruhr Germany E-Mail: Frank.Neese##cec.mpg.de ------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Oct 22 22:18:00 2015 From: "Sun Hee Jeon jeonsunny{:}naver.com" To: CCL Subject: CCL:G: about CIS error Message-Id: <-51827-151022220752-14034-yOKo9hHDmiGySfoE5RpwRQ-.-server.ccl.net> X-Original-From: "Sun Hee Jeon" Date: Thu, 22 Oct 2015 22:07:51 -0400 Sent to CCL by: "Sun Hee Jeon" [jeonsunny(~)naver.com] I have CIS error messages.. I'm a beginner to using gaussian09 First, I calculated grounded state opt by using B3LYP/6-31g&. after then, I worte standard orientation from grounded state opt in input file.Error message is like this during the calculation. I need your advice. input file is and log file is %chk=CIS-sample_1-test1 # CIS(nstates=6)/cc-pVDZ SCF=(Maxcycle=2000) comment line 0 1 C1 0.26475 -1.21748 -0.41491 C2 1.26032 -2.36438 -0.3191 O3 -1.03339 -1.77867 -0.4765 O4 2.55287 -1.79872 -0.26387 C5 -2.05583 -0.80659 -0.56859 C6 -3.39575 -1.5422 -0.61356 N7 -4.47438 -0.59571 -0.81583 C8 3.58375 -2.76538 -0.18337 C9 4.91746 -2.03932 -0.05588 N10 5.03478 -1.4521 1.26967 C11 -5.42116 -0.56542 0.03794 C12 5.53759 -0.29508 1.4627 C13 -6.56293 0.35392 -0.0555 C14 6.17717 0.6561 0.51587 C15 -6.63695 1.27274 -1.12148 C16 -7.694 2.16125 -1.24082 C17 -8.71553 2.14793 -0.28065 C18 -8.67165 1.25287 0.7799 C19 -7.60357 0.35421 0.90013 C20 5.96648 2.04005 0.69622 C21 6.59602 2.97437 -0.13009 C22 7.45752 2.54532 -1.13875 C23 7.69716 1.1834 -1.3232 C24 7.06044 0.25662 -0.49847 O25 -7.65802 -0.48356 1.97852 O26 5.11772 2.4166 1.69942 H27 0.37138 -0.55959 0.46222 H28 0.47804 -0.61424 -1.31188 H29 1.04958 -2.96635 0.57953 H30 1.14975 -3.02541 -1.19499 H31 -2.02723 -0.12503 0.29808 H32 -1.94024 -0.19261 -1.4759 H33 -3.37061 -2.23371 -1.46597 H34 -3.51389 -2.14538 0.30341 H35 3.43565 -3.41908 0.69042 H36 3.58671 -3.3966 -1.08918 H37 5.71554 -2.78656 -0.17774 H38 5.00561 -1.31642 -0.87931 H39 -5.39592 -1.26007 0.89892 H40 5.49682 0.06627 2.49419 H41 -5.83046 1.258 -1.84734 H42 -7.72944 2.86076 -2.07067 H43 -9.55016 2.83921 -0.36179 H44 -9.45247 1.22432 1.53322 H45 6.40931 4.03665 0.01896 H46 7.94364 3.2798 -1.775 H47 8.37988 0.84515 -2.09677 H48 7.27446 -0.8002 -0.62012 H49 -6.8968 -1.08227 1.97989 H50 5.08672 3.38511 1.74005 log file is like this **** Warning!!: The largest alpha MO coefficient is 0.10311395D+02 Semi-Direct transformation. ModeAB= 4 MOrb= 69 LenV= 28407085 LASXX= 963204534 LTotXX= 963204534 LenRXX= 1937486880 LTotAB= 974282346 MaxLAS= 2005241706 LenRXY= 0 NonZer= 2900691414 LenScr= 4372275200 LnRSAI= 2005241706 LnScr1= 3029076992 LExtra= 0 Total= 11344080778 MaxDsk= -1 SrtSym= T ITran= 3 JobTyp=0 Pass 1: I= 1 to 69.