From owner-chemistry@ccl.net Sat Jun 28 07:58:01 2008 From: "Ines David chemist211-qsar],[yahoo.com" To: CCL Subject: CCL: HyperChem script for QSAR properties Message-Id: <-37270-080628075618-4604-2RDTRT2msSiDENvGEGjzDA[#]server.ccl.net> X-Original-From: "Ines David" Date: Sat, 28 Jun 2008 07:56:14 -0400 Sent to CCL by: "Ines David" [chemist211-qsar|,|yahoo.com] Dear CCL users, I need to make a script in HyperChem to calcu7olate the QSAR properties for a large number of files. My knowledge with scripting is so small and I would appreciate it a lot if someone can provide me with such a code or at east help me (give a hint) how to do it. I am aware of the scripts on the HyperChem website but I could not find what I am looking for there. Thanks in advance. Best wishes Ines From owner-chemistry@ccl.net Sat Jun 28 11:23:00 2008 From: "Narasimham Mulakaluri mulakaluri.narasimham{=}lrz.uni-muenchen.de" To: CCL Subject: CCL:G: HOMO higher in energy with PBE calculation Message-Id: <-37271-080628111912-26570-qHW0w21DN6Ce71lc+xnEkw-x-server.ccl.net> X-Original-From: "Narasimham Mulakaluri" Date: Sat, 28 Jun 2008 11:19:08 -0400 Sent to CCL by: "Narasimham Mulakaluri" [mulakaluri.narasimham%a%lrz.uni-muenchen.de] Hello Everybody I am new to Gaussian 03 and using it for some specific adsorption energy calculations. I got stuck due to my limited knowledge of this vast software!!!!!!!!!!!!!! My system is Fe3O4 with a total of 31 atoms. I want to calculate scf energy with MP2 and PBE. I have following problem: 1) When I am using PBE the HOMO is higher in energy than LUMO. For e.g. the occupation are given below (with Vshift =400) without vshift Alpha O V O V -0.12327 -0.13990 -0.15580 -0.16685 Beta -0.13310 -0.16081 -0.13580 -0.14316 When I did calculation with convergence 4 it says scf is done. But as I go further in convergence it says SCF is Confused. At the moment I used 6-31G and 6-311G both separately. But HOMO is higher in energy in both cases. When I used MP2 somehow I could converge till conv =7. I do not see any problem like I stated above in this case. I tried to use Vshift, XQC, increasing maxcycle etc. My input file looks like this %RWF=B7I_1h2o_pbe_vshift_lb.rwf %Chk=B7I_1h2o_mp2_vshift_lb.chk #p PBEPBE/6-31G 5D SCF(Tight,XQC,Vshift=400,Maxcycle=500,Conver=4) Pop(Full) calculation of adsorption energy 0 17 I will thankful if someone could suggest how to proceed with the PBE calculations. If further information is needed I can post it again. Thanks in advance Best Narasimham From owner-chemistry@ccl.net Sat Jun 28 16:47:01 2008 From: "Jimmy Stewart MrMOPAC]-[openmopac.net" To: CCL Subject: CCL: MOPAC2007 polarizability calculation Message-Id: <-37272-080628160009-15712-9Tyl6CneRRwjmCU0Pp8z3w:server.ccl.net> X-Original-From: Jimmy Stewart Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sat, 28 Jun 2008 13:27:45 -0600 Mime-Version: 1.0 Sent to CCL by: Jimmy Stewart [MrMOPAC(!)openmopac.net] >Regarding MOPAC2007, users are recommended to keep their executables >up-to-date. > >The fault reported here was corrected on 27 March 2008, see: > >http://openmopac.net/Maintenance.html > >MOPAC2007 runs C60 successfully using both POLAR (which uses >sum-over states) and STATIC (which uses electric fields). The >calculated PM6 polarizabilities are: > >POLAR: 530.1 A.U. >STATIC: 530.1 A.U. (from heat of formation) >STATIC: 529.8 A.U. (from dipole) > >Beta and gamma both looked correct. > >Please check if the specific fault you are getting is mentioned in >the Maintenance record. If it is, and your executable is >out-of-date, then download a new executable. If not, please send a >data set and output that illustrates the fault to >MrMOPAC-at-OpenMOPAC.net, and it'll be looked at ASAP. > >Jimmy Stewart. At 08:03 AM 6/27/2008, Chern Chuang r96223127() ntu.edu.tw wrote: >Sent to CCL by: "Chern Chuang" [r96223127:_:ntu.edu.tw] >Hi, I have downloaded MOPAC2007 package, both windows and linux >version, and tried to calculate the polarizability and the first and >second hyperpolarizabilities of some fullerenes, for which the >simplest case is C60. I used keyword POLAR. And the program did run >a successful geometry optimization process, but the calculated >polarizabilities are seemingly very strange to me: all the >components of gamma (2nd hyperpolarizability) are zero. Furthermore, >for fullerenes with non-spherical shapes, for example D5h C70, the >calculated polarizability alpha does not come out with the expected >anisotropy, that is, the three diagonal elements of alpha are all >the same and seemed to scale linearly with the size of the fullerene >molecule I used for input. Both windows and linux version give the >same result. I checked the manual from the official MOPAC website >and couldn't find a trace of the solution to this kind of problem. >Did I missed something? >Great thanks to any help! > >Chern Chuang >r96223127-#-ntu.edu.tw >Chem. Dept., National Taiwan Univ., Taipei, Taiwan( ]=[ ]=[ ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: MrMOPAC]=[OpenMOPAC.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | http://openmopac.net/ | | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| | .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo.| | .-----------------------\ (----( )---------------------------------------. \_) ) / (_/