From owner-chemistry@ccl.net Thu Apr 28 02:44:00 2011 From: "Serge Lavilier m-22#%#hotmail.fr" To: CCL Subject: CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44469-110428024303-12234-TL7fmqAOlz/iGNJ0A+nVDw]|[server.ccl.net> X-Original-From: "Serge Lavilier" Date: Thu, 28 Apr 2011 02:43:02 -0400 Sent to CCL by: "Serge Lavilier" [m-22]~[hotmail.fr] Hi, I want to install gaussian09 on ubuntu 9.04 $/bin/csh %setenv g09root "/home/Serge/Gaussian" %exit $cd $g09root $chgrp -R Serge g09 $cd g09 $./bsd/install $source $g09root/g09/bsd/g09.login line 25: Erreur de syntaxe prs du symbole inattendu setenv bash: /home/Serge/gaussian/g09/bsd/g09.login: line 25: `if (! $?PGI ) setenv PGI /usr/pgi' What's Wrong? From owner-chemistry@ccl.net Thu Apr 28 08:15:00 2011 From: "Brian Salter-Duke b_duke:+:bigpond.net.au" To: CCL Subject: CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44470-110428065449-17028-d+th5o/jAja0YScWUMAfzw/a\server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 28 Apr 2011 20:53:11 +1000 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke*o*bigpond.net.au] On Thu, Apr 28, 2011 at 02:43:02AM -0400, Serge Lavilier m-22#%#hotmail.fr wrote: > > Sent to CCL by: "Serge Lavilier" [m-22]~[hotmail.fr] > Hi, > I want to install gaussian09 on ubuntu 9.04 > > $/bin/csh > %setenv g09root "/home/Serge/Gaussian" > %exit > $cd $g09root > $chgrp -R Serge g09 > $cd g09 > $./bsd/install > $source $g09root/g09/bsd/g09.login > > line 25: Erreur de syntaxe prs du symbole inattendu setenv > bash: /home/Serge/gaussian/g09/bsd/g09.login: line 25: `if (! $?PGI ) setenv PGI /usr/pgi' Did you compile it with Portland compiler? If you did $PGI should be set. If you did not and just got an executable, play with g09.login to comment out the stuff that setenv PGI /usr/pgi is involved with. > What's Wrong?> -- Brian Salter-Duke (Brian Duke) 626 Melbourne Rd, Spotswood, VIC, 3015, Australia. Email: b_duke^^bigpond.net.au Phone: 03-93992847 Web: http://www.salter-duke.bigpondhosting.com/brian/index.htm From owner-chemistry@ccl.net Thu Apr 28 08:54:01 2011 From: "Arne Dieckmann adieckma]_[googlemail.com" To: CCL Subject: CCL:G: implicit solvation Message-Id: <-44471-110428085250-4220-t2dkCZuhhBM8+vzdYhEGuw[a]server.ccl.net> X-Original-From: "Arne Dieckmann" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: 28 Apr 2011 14:52:37 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: "Arne Dieckmann" [adieckma---googlemail.com] Dear all, I am performing Gaussian calculations using implicit solvation (CPCM). Afterwards, I would like to apply thermal corrections from gas phase calculations to obtain free energy differences of certain molecules. The Gaussian output contains several energy values when using implicit solvation, e.g. "After PCM corrections, the SCF energy is -193.093761350" and "Total free energy in solution with all non electrostatic terms". Which one would I use to add the correction for free energy? Thanks in advance, Arne From owner-chemistry@ccl.net Thu Apr 28 09:50:00 2011 From: "Fuming Ying fmying{}gmail.com" To: CCL Subject: CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44472-110428094844-17560-38fA8xmBPOtPH97FVYhsMQ|,|server.ccl.net> X-Original-From: Fuming Ying Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=GB2312 Date: Thu, 28 Apr 2011 21:48:20 +0800 MIME-Version: 1.0 Sent to CCL by: Fuming Ying [fmying!A!gmail.com] 于 2011/4/28 14:43, Serge Lavilier m-22#%#hotmail.fr 写道: > Sent to CCL by: "Serge Lavilier" [m-22]~[hotmail.fr] > Hi, > I want to install gaussian09 on ubuntu 9.04 > > $/bin/csh > %setenv g09root "/home/Serge/Gaussian" > %exit > $cd $g09root > $chgrp -R Serge g09 > $cd g09 > $./bsd/install > $source $g09root/g09/bsd/g09.login > > line 25: Erreur de syntaxe prs du symbole inattendu setenv > bash: /home/Serge/gaussian/g09/bsd/g09.login: line 25: `if (! $?PGI ) setenv PGI /usr/pgi' It should be the problem that the keyword "setenv" can be executed properly. Have you checked that the proper C shell (the package name should be tcsh) is installed in your ubuntu system? C shell will NOT be installed in Ubuntu by default so that you should install it manually with command sudo apt-get install tcsh Alternatively, there is a scripit "$g09root/g09/bsd/g03.profile" which is written in Bash. Since bash is installed by default in Ubuntu, you can work with Gaussian 09 under Bash instead of C shell. After installation, type this command . $g09root/g09/bsd/g09.profile to set the environment variables under Bash before using g09. Of course, $g09root should be meaningful. This command can also be written in $HOME/.bashrc so that you don't have to type it every time you log in. Best regards, Fuming Ying > What's Wrong?> > From owner-chemistry@ccl.net Thu Apr 28 10:41:00 2011 From: "Herbert Fruchtl herbert.fruchtl],[st-andrews.ac.uk" To: CCL Subject: CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44473-110428103932-22407-94+BrEb0MOhaIIfrZnCuNg],[server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=GB2312 Date: Thu, 28 Apr 2011 15:39:10 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl##st-andrews.ac.uk] If he removes the "exit" in the third line, it should work. He's starting csh and then exits it again, before trying to source some csh commands. H. On 04/28/2011 02:48 PM, Fuming Ying fmying{}gmail.com wrote: > > Sent to CCL by: Fuming Ying [fmying!A!gmail.com] > 于 2011/4/28 14:43, Serge Lavilier m-22#%#hotmail.fr 写道: >> Sent to CCL by: "Serge Lavilier" [m-22]~[hotmail.fr] >> Hi, >> I want to install gaussian09 on ubuntu 9.04 >> >> $/bin/csh >> %setenv g09root "/home/Serge/Gaussian" >> %exit >> $cd $g09root >> $chgrp -R Serge g09 >> $cd g09 >> $./bsd/install >> $source $g09root/g09/bsd/g09.login >> >> line 25: Erreur de syntaxe prs du symbole inattendu setenv >> bash: /home/Serge/gaussian/g09/bsd/g09.login: line 25: `if (! $?PGI ) setenv PGI /usr/pgi' > It should be the problem that the keyword "setenv" can be executed properly. > Have you checked that the proper C shell (the package name should be > tcsh) is installed in your ubuntu system? C shell will NOT be installed > in Ubuntu by default so that you should install it manually with command > > sudo apt-get install tcsh > > Alternatively, there is a scripit "$g09root/g09/bsd/g03.profile" which > is written in Bash. Since bash is installed by default in Ubuntu, you > can work with Gaussian 09 under Bash instead of C shell. > > After installation, type this command > . $g09root/g09/bsd/g09.profile > to set the environment variables under Bash before using g09. Of course, > $g09root should be meaningful. This command can also be written in > $HOME/.bashrc so that you don't have to type it every time you log in. > > Best regards, > Fuming Ying > >> What's Wrong?> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Thu Apr 28 11:16:00 2011 From: "Close, David M. CLOSED^mail.etsu.edu" To: CCL Subject: CCL:G: implicit solvation Message-Id: <-44474-110428110124-8542-mJ7d7p2hgKOU2TRtdSQEOg]^[server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 28 Apr 2011 15:01:05 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED++mail.etsu.edu] Arne: You need to do a frequency calculation and then you will have all the thermodynamic parameters including the free energy, the zero-point energy, etc. Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu _ ccl.net [mailto:owner-chemistry+closed==etsu.edu _ ccl.net] On Behalf Of Arne Dieckmann adieckma]_[googlemail.com Sent: Thursday, April 28, 2011 8:53 AM To: Close, David M. Subject: CCL:G: implicit solvation Sent to CCL by: "Arne Dieckmann" [adieckma---googlemail.com] Dear all, I am performing Gaussian calculations using implicit solvation (CPCM). Afterwards, I would like to apply thermal corrections from gas phase calculations to obtain free energy differences of certain molecules. The Gaussian output contains several energy values when using implicit solvation, e.g. "After PCM corrections, the SCF energy is -193.093761350" and "Total free energy in solution with all non electrostatic terms". Which one would I use to add the correction for free energy? Thanks in advance, Arnehttp://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 Thu Apr 28 14:05:00 2011 From: "Arne Dieckmann adieckma[#]googlemail.com" To: CCL Subject: CCL:G: implicit solvation Message-Id: <-44475-110428135319-13921-ZVPwqScAmXlHoZYl9Mq1eg!A!server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 28 Apr 2011 19:53:04 +0200 Mime-Version: 1.0 (iPhone Mail 8H7) Sent to CCL by: Arne Dieckmann [adieckma ~ googlemail.com] Dear Dave, I am aware of that. However, as I understand it frequency calculations should be done in vacuum as the equations are derived from an ideal gas assumption. Am I wrong here? And what would be the energy I need to use from the PCM calculation? Cheers, Arne On Apr 28, 2011, at 17:01, "Close, David M. CLOSED^mail.etsu.edu" wrote: > > Sent to CCL by: "Close, David M." [CLOSED++mail.etsu.edu] > Arne: > You need to do a frequency calculation and then you will have all the thermodynamic parameters including the free energy, the zero-point energy, etc. > Regards, Dave Close > > -----Original Message----- >> From: owner-chemistry+closed==etsu.edu(!)ccl.net [mailto:owner-chemistry+closed==etsu.edu(!)ccl.net] On Behalf Of Arne Dieckmann adieckma]_[googlemail.com > Sent: Thursday, April 28, 2011 8:53 AM > To: Close, David M. > Subject: CCL:G: implicit solvation > > > Sent to CCL by: "Arne Dieckmann" [adieckma---googlemail.com] > Dear all, > > I am performing Gaussian calculations using implicit solvation (CPCM). Afterwards, I would like to apply thermal corrections from gas phase calculations to obtain free energy differences of certain molecules. The Gaussian output contains several energy values when using implicit solvation, e.g. "After PCM corrections, the SCF energy is -193.093761350" and "Total free energy in solution with all non electrostatic terms". Which one would I use to add the correction for free energy? > > > Thanks in advance, > Arnehttp://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 Thu Apr 28 14:48:00 2011 From: "Brian B Masek brian.masek|,|certara.com" To: CCL Subject: CCL: Molecular Modeling for the Mac: SYBYL-X Now Available for the Mac Message-Id: <-44476-110428144616-17155-9whWpCCMagMLNHD/2rmRyQ(~)server.ccl.net> X-Original-From: "Brian B Masek" Date: Thu, 28 Apr 2011 14:46:13 -0400 Sent to CCL by: "Brian B Masek" [brian.masek()certara.com] Dear colleagues, Tripos will soon be releasing a new version of SYBYL-X for the Mac, and you are cordially invited to attend a complementary webinar that will showcase this Mac release: "Molecular Modeling for the Mac: SYBYL-X Now Available for the Mac!" Tuesday, 3 May 2011 at 11AM New York (9AM San Francisco, 5PM London, 6PM Paris) For more information and to register, go to https://webex.rsvp1.com/s10d9841z5JQ This event will be recorded, so if you would like to attend but cannot due to time difference or schedule conflicts, feel free to register so that we can provide you with a link to the recording shortly following the live event. From owner-chemistry@ccl.net Thu Apr 28 15:50:00 2011 From: "Guilherme Cordeiro guilhermecord|gmail.com" To: CCL Subject: CCL: Doubt on Gaussian Message-Id: <-44477-110428154854-30967-nhrbNkW+6K6SJmII6pRbxA%server.ccl.net> X-Original-From: "Guilherme Cordeiro" Date: Thu, 28 Apr 2011 15:48:48 -0400 Sent to CCL by: "Guilherme Cordeiro" [guilhermecord%a%gmail.com] Dear members, We're studying rutin which contains around 75 atoms and we're using B3LYP with 6-311G(d,p) basis set. We found that its optmization is not accurate due to bad linking formation in its aromatic rings. Can anyone suggest a different methodology to improve our optmization? Thanks in advance! From owner-chemistry@ccl.net Thu Apr 28 16:28:01 2011 From: "Serge Lavilier m.o.m*_*live.fr" To: CCL Subject: CCL:G: FW CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44478-110428144848-18966-tkhyhQDSe/8dvY8UTYIxkA%%server.ccl.net> X-Original-From: "Serge Lavilier" Date: Thu, 28 Apr 2011 14:48:46 -0400 Sent to CCL by: "Serge Lavilier" [m.o.m .. live.fr] Hi Thanks for reply For $ sudo apt-get install tcsh Ubuntu tel me that i have the last version !! After, i doing $cd $g09root $chgrp -R Serge g09 $cd g09 $./bsd/install $source $g09root/g09/bsd/g09.profile there is no error message $bsd/bldg09 >&make.log $ tail make.log if ( == hi_osf ) then if ( == hal ) then if ( == alpha-linux ) then if ( == ia64 ) then if ( == mac ) then if ( == gp7kf ) then exit bldg09 is confused exit: Expression Syntax. What's wrong ? Sent to CCL by: Herbert Fruchtl [herbert.fruchtl##st-andrews.ac.uk] If he removes the "exit" in the third line, it should work. He's starting csh and then exits it again, before trying to source some csh commands. H. On 04/28/2011 02:48 PM, Fuming Ying fmying{}gmail.com wrote: > > Sent to CCL by: Fuming Ying [fmying!A!gmail.com] > 2011/4/28 14:43, Serge Lavilier m-22#%#hotmail.fr : >> Sent to CCL by: "Serge Lavilier" [m-22]~[hotmail.fr] >> Hi, >> I want to install gaussian09 on ubuntu 9.04 >> >> $/bin/csh >> %setenv g09root "/home/Serge/Gaussian" >> %exit >> $cd $g09root >> $chgrp -R Serge g09 >> $cd g09 >> $./bsd/install >> $source $g09root/g09/bsd/g09.login >> >> line 25: Erreur de syntaxe prs du symbole inattendu setenv >> bash: /home/Serge/gaussian/g09/bsd/g09.login: line 25: `if (! $?PGI ) setenv PGI /usr/pgi' > It should be the problem that the keyword "setenv" can be executed properly. > Have you checked that the proper C shell (the package name should be > tcsh) is installed in your ubuntu system? C shell will NOT be installed > in Ubuntu by default so that you should install it manually with command > > sudo apt-get install tcsh > > Alternatively, there is a scripit "$g09root/g09/bsd/g03.profile" which > is written in Bash. Since bash is installed by default in Ubuntu, you > can work with Gaussian 09 under Bash instead of C shell. > > After installation, type this command > . $g09root/g09/bsd/g09.profile > to set the environment variables under Bash before using g09. Of course, > $g09root should be meaningful. This command can also be written in > $HOME/.bashrc so that you don't have to type it every time you log in. > > Best regards, > Fuming Ying > >> What's Wrong?> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Thu Apr 28 17:02:00 2011 From: "James Eilers jeilers^-^siue.edu" To: CCL Subject: CCL: Doubt on Gaussian Message-Id: <-44479-110428163950-8687-Xepe/52SZEji7/uTnHkX+A[-]server.ccl.net> X-Original-From: James Eilers Content-Type: multipart/alternative; boundary=Apple-Mail-6--701549840 Date: Thu, 28 Apr 2011 15:39:24 -0500 Mime-Version: 1.0 (Apple Message framework v624) Sent to CCL by: James Eilers [jeilers*_*siue.edu] --Apple-Mail-6--701549840 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed What do you mean by "not accurate due to bad linking formation in its aromatic rings"? On Apr 28, 2011, at 2:48 PM, Guilherme Cordeiro guilhermecord|gmail.com wrote: > > Sent to CCL by: "Guilherme Cordeiro" [guilhermecord%a%gmail.com] > Dear members, > > We're studying rutin which contains around 75 atoms and we're using > B3LYP with 6-311G(d,p) basis set. We found that its optmization is not > accurate due to bad linking formation in its aromatic rings. Can > anyone suggest a different methodology to improve our optmization? > > Thanks in advance!> To recover the email address of the author of the message, please > change> > > James E. Eilers Professor Chemistry Department Southern Illinois University Edwardsville (618)650-3559 --Apple-Mail-6--701549840 Content-Transfer-Encoding: 7bit Content-Type: text/enriched; charset=US-ASCII What do you mean by "not accurate due to bad linking formation in its aromatic rings"? On Apr 28, 2011, at 2:48 PM, Guilherme Cordeiro guilhermecord|gmail.com wrote: Sent to CCL by: "Guilherme Cordeiro" [guilhermecord%a%gmail.com] Dear members, We're studying rutin which contains around 75 atoms and we're using B3LYP with 6-311G(d,p) basis set. We found that its optmization is not accurate due to bad linking formation in its aromatic rings. Can anyone suggest a different methodology to improve our optmization? Thanks in advance!http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtHelveticaJames E. Eilers Professor Chemistry Department Southern Illinois University Edwardsville (618)650-3559 --Apple-Mail-6--701549840-- From owner-chemistry@ccl.net Thu Apr 28 17:37:00 2011 From: "Kacper Druzbicki kacper.druzbicki{:}uj.edu.pl" To: CCL Subject: CCL: CASTEP: Restarting DFPT Calculations Message-Id: <-44480-110428170433-8932-9sDBf4KiJxejLsXjyV8+gA~!~server.ccl.net> X-Original-From: "Kacper Druzbicki" Date: Thu, 28 Apr 2011 17:04:31 -0400 Sent to CCL by: "Kacper Druzbicki" [kacper.druzbicki,,uj.edu.pl] Dear CCL Subscribers, I am dealing with a quite big system, trying to compute Raman Intensities via CASTEP, what is really time consuming in my case. I wonder if it is possible to restart such DFPT calculations after reaching the time limit at my computer centre. I would really appreciate if someone could brief me about it. Many thanks in advance, Kind Regards, Kacper ----------------------------------------- Kacper Druzbicki, Faculty of Chemistry, Department of Chemical Physics, Jagiellonian University, Ingardena Street 3, 30-060 Cracow, Poland phone: +48 12 6632265 ----------------------------------------- From owner-chemistry@ccl.net Thu Apr 28 20:33:01 2011 From: "Richard Leo Wood rwoodphd|,|msn.com" To: CCL Subject: CCL: Creating a radical Message-Id: <-44481-110428193556-9489-6n6wftz2z9QioLgBgjAIWw]-[server.ccl.net> X-Original-From: "Richard Leo Wood" Date: Thu, 28 Apr 2011 19:35:55 -0400 Sent to CCL by: "Richard Leo Wood" [rwoodphd(~)msn.com] Hi all, I'm trying to create a methoxypyridine radical and am having a bit of trouble doing it in GaussView. I'm trying to place the methoxy group on a carbon adjacent to the nitrogen and have a structure where the carbon is trigonal but not planar, as I have added a valence and changed the bonds from 1 and a half to single bonds. Then, I want to remove a hydrogen, but keep this same starting geometry at the C. This, I believe, should make a radical, as I have removed a J with an electron. Thus, I should have a structure with an unpaired electron now, and so a species with 0 charge and a doublet (?). But, Gauusian doesn't like this. I'd appreciate any assistance anyone can offer. Richard From owner-chemistry@ccl.net Thu Apr 28 21:07:00 2011 From: "may abdelghani may01dz]=[yahoo.fr" To: CCL Subject: CCL: Predominantly covalent(ionic) bonds from NBO analysis Message-Id: <-44482-110428202951-19573-B33sNrGTfufTiJ0DO+K2SQ ~~ server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1297186526-1304036979=:70018" Date: Fri, 29 Apr 2011 01:29:39 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz^yahoo.fr] --0-1297186526-1304036979=:70018 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello, =0A=0AWe can say, from the NBO results below, that C-Ti bond is Predominant= ly=0Acovalent, and that of C-Sn has an ionic character ?=E2=80=A6thank you = very much; 3. (1.82174) BD ( 1) C=C2=A0 1-Ti 1=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0 ( 58.8= 3%)=C2=A0=C2=A0 0.7670* C=C2=A0 1 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= s( 25.33%)p 2.95( 74.65%)d 0.00(=C2=A0 0.02%) =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 ( 41.17%)=C2=A0=C2=A0 0.6416*Ti 2=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 s( 17.26%)p 0.00(=C2=A0 0.04%)d 4.79( 82.70%) 5. (1.96486) BD ( 1) C=C2=A0 3-Sn 1=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=20 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0 ( 75.13%)=C2=A0=C2=A0 0.8668* C=C2=A0 3=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 s( 26.35%)p 2.79( 73.58%)d 0.00(=C2=A0 0.07%= ) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 ( 24.87%)=C2=A0=C2=A0 0.4987*Sn 1=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 s( 23.27%)p 3.29( 76.56%)d 0.01(=C2=A0 0.17%= )=20 =0A=0A may abdelghani=09Laboratoire de chimie des mat=C3=A9riaux et des vivants: A= ctivit=C3=A9, R=C3=A9activit=C3=A9 --0-1297186526-1304036979=:70018 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello,
=0A=0A

We can say, from the NBO results below, th= at C-Ti bond is Predominantly=0Acovalent, and that of C-Sn has an ionic cha= racter ?=E2=80=A6thank you very much;


3. (1.82174) BD ( 1) C  1-Ti 1

         ( 58.83%)   0.7670* C&nb= sp; 1             s( 25.33%)p 2.95( 74.65%)d = 0.00(  0.02%)
          ( 41.17%) &nb= sp; 0.6416*Ti 2          =      s( 17.26%)p 0.00(  0.04%)d 4.79( 82.70%)

<= p class=3D"MsoNormal">

5. (1.96486) BD ( 1) C=   3-Sn 1      
   &nb= sp;           ( 75.13%)&n= bsp;  0.8668* C  3        = ;  s( 26.35%)p 2.79( 73.58%)d 0.00(  0.07%)
          &nbs= p;     ( 24.87%)   0.4987*Sn 1  &nb= sp;       s( 23.27%)p 3.29( 76.56%)d 0.01(&nb= sp; 0.17%)

=0A=0A




may abdelghani=09
Laboratoire de chimie des mat=C3=A9riaux= et des vivants: Activit=C3=A9, R=C3=A9activit=C3=A9

--0-1297186526-1304036979=:70018-- From owner-chemistry@ccl.net Thu Apr 28 21:42:00 2011 From: "Igor Filippov Contr igorf . helix.nih.gov" To: CCL Subject: CCL: FW CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44483-110428174656-15159-/skAWjy8bnoM1S8PLeKpsw-*-server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 28 Apr 2011 17:42:37 -0400 MIME-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf(!)helix.nih.gov] > For $ sudo apt-get install tcsh > Ubuntu tel me that i have the last version !! > > After, i doing > > > $cd $g09root > $chgrp -R Serge g09 > $cd g09 > $./bsd/install > $source $g09root/g09/bsd/g09.profile there is no error message ^^^^ here. g09.profile is for bash shell. If you are using tcsh you need to source g09.csh. > $bsd/bldg09 >&make.log HTH, Igor From owner-chemistry@ccl.net Thu Apr 28 22:17:00 2011 From: "Fuming Ying fmying()gmail.com" To: CCL Subject: CCL:G: FW CCL:G: install gaussian09 on ubuntu 9.04 Message-Id: <-44484-110428212125-32714-itSRKv7pqo9GdqlhdUFvjQ^-^server.ccl.net> X-Original-From: Fuming Ying Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=GB2312 Date: Fri, 29 Apr 2011 09:21:02 +0800 MIME-Version: 1.0 Sent to CCL by: Fuming Ying [fmying[*]gmail.com] There are lines in bsd/bldg09 like: ... cc -o gau-machine $machflag bsd/machine.c ... set x = `gau-machine` echo "machine type is $x" ... else if ("$x" == "amd64") then ... This part is written to check the architecture of your machine to make your Gaussian work properly. Looks like either variable x is not saved or gau-machine cannot be compiled correctly. Check the errors in your "make.log" to see if there is some error occured when compiling gau-machine. What's more, could you also check if compilers are prepared? like icc/ifort, gcc/gfortran etc.? And the architecture of your machine with command uname -a BTW, is it essential to recompile Gaussian 09? Is your Gaussian 09 binary package? If so, there will NOT be any source code file in it and compilation will definitely go wrong. Best regards, Fuming Ying 于 2011/4/29 2:48, Serge Lavilier m.o.m*_*live.fr 写道: > Sent to CCL by: "Serge Lavilier" [m.o.m .. live.fr] > Hi > Thanks for reply > For $ sudo apt-get install tcsh > Ubuntu tel me that i have the last version !! > > After, i doing > > > $cd $g09root > $chgrp -R Serge g09 > $cd g09 > $./bsd/install > $source $g09root/g09/bsd/g09.profile there is no error message > $bsd/bldg09 >&make.log > > $ tail make.log > > if ( == hi_osf ) then > if ( == hal ) then > if ( == alpha-linux ) then > if ( == ia64 ) then > if ( == mac ) then > if ( == gp7kf ) then > exit bldg09 is confused > exit: Expression Syntax. > > What's wrong ? > > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl##st-andrews.ac.uk] > If he removes the "exit" in the third line, it should work. > He's starting csh and then exits it again, before trying to > source some csh commands. > H. > On 04/28/2011 02:48 PM, Fuming Ying fmying{}gmail.com wrote: > > > > Sent to CCL by: Fuming Ying [fmying!A!gmail.com] > > 2011/4/28 14:43, Serge Lavilier m-22#%#hotmail.fr > : > >> Sent to CCL by: "Serge Lavilier" [m-22]~[hotmail.fr] > >> Hi, > >> I want to install gaussian09 on ubuntu 9.04 > >> > >> $/bin/csh > >> %setenv g09root "/home/Serge/Gaussian" > >> %exit > >> $cd $g09root > >> $chgrp -R Serge g09 > >> $cd g09 > >> $./bsd/install > >> $source $g09root/g09/bsd/g09.login > >> > >> line 25: Erreur de syntaxe prs du symbole inattendu setenv > >> bash: /home/Serge/gaussian/g09/bsd/g09.login: line 25: `if (! $?PGI ) > setenv PGI /usr/pgi' > > It should be the problem that the keyword "setenv" can be > executed properly. > > Have you checked that the proper C shell (the package name should be > > tcsh) is installed in your ubuntu system? C shell will NOT be installed > > in Ubuntu by default so that you should install it manually with command > > > > sudo apt-get install tcsh > > > > Alternatively, there is a scripit "$g09root/g09/bsd/g03.profile" > which > > is written in Bash. Since bash is installed by default in Ubuntu, you > > can work with Gaussian 09 under Bash instead of C shell. > > > > After installation, type this command > > . $g09root/g09/bsd/g09.profile > > to set the environment variables under Bash before using g09. Of course, > > $g09root should be meaningful. This command can also be written in > > $HOME/.bashrc so that you don't have to type it every time you log in. > > > > Best regards, > > Fuming Ying > > > >> What's Wrong?> > > > -- > Herbert Fruchtl > Senior Scientific Computing Officer > School of Chemistry, School of Mathematics and Statistics > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532> >