From owner-chemistry@ccl.net Tue Jun 29 08:32:00 2010 From: "Giuseppe Mallia malliagiuseppe:_:googlemail.com" To: CCL Subject: CCL: MSSC2010 - Ab initio Modelling in Solid State Chemistry Message-Id: <-42215-100629073938-2972-2hOr27a7oHdOIwV9IU7jjQ_-_server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 29 Jun 2010 07:39:37 -0400 Sent to CCL by: "Giuseppe Mallia" [malliagiuseppe,,googlemail.com] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ WORKSHOP ANNOUNCEMENT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2010 - Ab initio Modelling in Solid State Chemistry http://www.cse.scitech.ac.uk/events/MSSC2010/ London (UK), September 13-17, 2010 Directors: N.M. Harrison - G. Mallia The week long school is designed for CRYSTAL users, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide both an introduction to the capabilities of quantum mechanical simulation and to the practical use of CRYSTAL09 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Tue Jun 29 09:07:01 2010 From: "Rajarshi Guha rajarshi.guha(-)gmail.com" To: CCL Subject: CCL: CINFlash - Lightning Talks at the Boston ACS, August 2010 Message-Id: <-42216-100628074837-14201-s21tyVqudIc83JyR6RYmCA-,-server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed Date: Mon, 28 Jun 2010 07:48:25 -0400 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Rajarshi Guha [rajarshi.guha(-)gmail.com] The ACS Division of Chemical Information (CINF) will be holding an experimental symposium on Monday August 23, at the ACS National Meeting in Boston, titled CINFlash. The symposium will be composed of lightning talks - each talk will be 6 minutes each and will be *strictly* timed. There is no specific topic, but we expect talks to focus on cheminformatics and chemical information. Most importantly, we are not using the ACS abstract submission system (PACS) and instead will be directly collecting short abstracts between July 17 and August 7. As a result, we hope talks will present recent developments and we expect that talks will not rehash material from a year ago or be verbal versions of posters already submitted for the meeting. Abstracts should be submitted to cinf.flash-$-gmail.com Due to this being the first time we are running this, the symposium will be short and likely only have 8 to 10 talks. Thus there will be a selection procedure. To maintain the flow of the symposium we will require slide decks before the meeting so we can set up the machine for smooth transitions. Visit http://acscinf.org/docs/meetings/241nm/blurb_flash/ for more details. If you have any questions mail me at rajarshi.guha-$-gmail.com ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- In matrimony, to hesitate is sometimes to be saved. -- Butler From owner-chemistry@ccl.net Tue Jun 29 09:42:00 2010 From: "Jun Zhang coolrainbow^-^yahoo.cn" To: CCL Subject: CCL: about electronic selection rule Message-Id: <-42217-100629091347-14611-ba9XX8qOLg4KvgDYv6LqJw|server.ccl.net> X-Original-From: "Jun Zhang" Date: Tue, 29 Jun 2010 09:13:46 -0400 Sent to CCL by: "Jun Zhang" [coolrainbow.[a].yahoo.cn] Hello everyone: In one literature the author stated that for a C2v molecule whose three states are 1A1, 1B2 and 2A2, the 2A1 is a dark state. In my point of view the dark state is one state that can never be reached from photo absorption or emition according to selection rules. Therefore according to the charater table: A1 Tz A2 B1 Tx B2 Ty I think that 1A1-2A1 is allowed since A1*A1=gamma(Tz), but it is still called a dark state. I cannot understand it. So how can I understand the author's statement of "dark state"? I will be appreciated for any suggestions. Thank you in advance. Best wishes! Jun Zhang Nankai University From owner-chemistry@ccl.net Tue Jun 29 12:13:00 2010 From: "Jim Kress ccl_nospam/./kressworks.com" To: CCL Subject: CCL: Geometry of Methane in ZMT format in GAMESS Message-Id: <-42218-100629112331-1929-NDaxASCS/q4W9rW4NM6U1Q-x-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, 29 Jun 2010 11:23:11 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam*_*kressworks.com] Did you ever get a working answer to this question? Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com###ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com###ccl.net] On Behalf Of Jinsong Zhao jszhao__yeah.net Sent: Monday, June 28, 2010 9:19 PM To: Kress, Jim Subject: CCL: Geometry of Methane in ZMT format in GAMESS Sent to CCL by: Jinsong Zhao [jszhao!A!yeah.net] On 2010-6-28 20:32, Jim Kress ccl_nospam(!)kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam : kressworks.com] > Center the Carbon at 0,0,0 and only include one H atom placed in its proper > position according to the orientation standard discussed in the GAMESS > documentation. Since you specified Td symmetry, GAMESS will automatically > generate the other H atoms. > > Jim > Thank you very much for replying. According to the GAMESS documentation (input.doc), "the choices PRINAXIS, ZMT, ZMTMPC require input of all atoms in the molecule." Maybe, I should not try to define the methane geometry in ZMT format. Regards, Jinsong > -----Original Message----- >> From: owner-chemistry+ccl_nospam==kressworks.com|-|ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com|-|ccl.net] On Behalf Of > Jinsong Zhao jszhao===yeah.net > Sent: Monday, June 28, 2010 3:59 AM > To: Kress, Jim > Subject: CCL: Geometry of Methane in ZMT format in GAMESS > > > Sent to CCL by: Jinsong Zhao [jszhao|-|yeah.net] > Hi there, > > Is it possible to build the methane (TD symmetry) in ZMT format in > GAMESS? I tried but failed. > > First, I built the methane in Unique format, and test it using GAMESS > single point calculation. Then, I convert the geometry to ZMT using > MacMolPlt and test it again with GAMESS. however, GAMESS give the > following error message: > > THE POINT GROUP OF THE MOLECULE IS TD > THE ORDER OF THE PRINCIPAL AXIS IS 0 > > YOUR FULLY SUBSTITUTED Z-MATRIX IS > C > H 1 1.0935000 > H 1 1.0935000 2 109.4712 > H 1 1.0935000 2 109.4712 3 120.0000 0 > H 1 1.0935000 2 109.4712 3 -120.0000 0 > > THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) > IXX= 3.214 IYY= 3.214 IZZ= 3.214 > > > ERROR! > YOUR CART/ZMT/ZMTMPC INPUT GENERATED 79 ATOMS, > BUT ONLY 5 ATOMS WERE PRESENT IN YOUR $DATA. > THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES, > OR YOUR CHOICE OF GROUP. ADIOS, MY FRIEND!! > > AFTER PRINCIPAL AXIS TRANSFORMATION, THE PROGRAM > HAS CHOSEN THE FOLLOWING ATOMS AS BEING UNIQUE: > C 6.0 -0.0000000700 0.0000000000 0.0000000000 > H 1.0 1.0934999300 0.0000000000 0.0000000000 > H 1.0 -0.3644996987 0.0000000000 1.0309618182 > H 1.0 -0.3644996987 -0.8928391249 -0.5154809091 > H 1.0 -0.3644996987 0.8928391249 -0.5154809091 > EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Jun 28 15:45:32 2010 > > > The input file is given below for your reference. Any suggestions will > be really appreciated. > > ! Methan in Unique > $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END > $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END > $DATA > Methane Single Point > TD > > C 6.0 -0.00000 0.00000 0.00000 > H 1.0 0.63133 -0.63133 -0.63133 > $END > > ! Methane in ZMT > $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT $END > $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END > $DATA > Methane Single Point > TD > > C > H 1 1.09350 > H 1 1.09350 2 109.4712 > H 1 1.09350 2 109.4712 3 120.0000 > H 1 1.09350 2 109.4712 3 -120.0000 > $END > > > Regards, > Jinsonghttp://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 Jun 29 19:55:00 2010 From: "Jinsong Zhao jszhao^yeah.net" To: CCL Subject: CCL: Geometry of Methane in ZMT format in GAMESS Message-Id: <-42219-100629194543-19749-av8WFMVL7/HM2T0v22/sZA===server.ccl.net> X-Original-From: Jinsong Zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 30 Jun 2010 07:45:32 +0800 MIME-Version: 1.0 Sent to CCL by: Jinsong Zhao [jszhao^-^yeah.net] On 2010-6-29 23:23, Jim Kress ccl_nospam/./kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam*_*kressworks.com] > Did you ever get a working answer to this question? > > Jim Until now, I have not get a working answer. Regards, Jinsong > > -----Original Message----- >> From: owner-chemistry+ccl_nospam==kressworks.com^^ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com^^ccl.net] On Behalf Of > Jinsong Zhao jszhao__yeah.net > Sent: Monday, June 28, 2010 9:19 PM > To: Kress, Jim > Subject: CCL: Geometry of Methane in ZMT format in GAMESS > > > Sent to CCL by: Jinsong Zhao [jszhao!A!yeah.net] > On 2010-6-28 20:32, Jim Kress ccl_nospam(!)kressworks.com wrote: >> >> Sent to CCL by: "Jim Kress" [ccl_nospam : kressworks.com] >> Center the Carbon at 0,0,0 and only include one H atom placed in its > proper >> position according to the orientation standard discussed in the GAMESS >> documentation. Since you specified Td symmetry, GAMESS will automatically >> generate the other H atoms. >> >> Jim >> > > Thank you very much for replying. > > According to the GAMESS documentation (input.doc), "the choices > PRINAXIS, ZMT, ZMTMPC require input of all atoms in the molecule." > Maybe, I should not try to define the methane geometry in ZMT format. > > Regards, > Jinsong >