From owner-chemistry@ccl.net Wed Nov 25 00:04:01 2009 From: "Jan Labanowski janl : speakeasy.net" To: CCL Subject: CCL: QCPE (was PLS) Message-Id: <-40788-091124235850-21136-9Wii8gQgt/8FstBeegl8Lg[]server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 24 Nov 2009 23:58:38 EST MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl]=[speakeasy.net] Dear CCL, I opened the old (very old) directory with QCPE software catalog: http://www.ccl.net/cca/html_pages/qcpe/QCPE_removed/ I would gladly put QCPE codes in CCL archives for anyone to download. The p= roblem is that I do not have access to them. Some people told me that they still h= ave some half-inch open reel tapes with the QCPE software and I asked them to h= old to them, until I find a half-inch tape drive to try to read them. Unfortunatel= y I could not find an open reel tape drive in computer facilities nearby. The = drives were sent to recycling long ago. There are of course commercial services th= at can do it, but these services are very expensive. And for a good reason. The old tapes, that had not been rotated, may not be actually readable without spec= ial treatment, if at all. I was even considering buying a SCSI 1/2" tape drive,= but they are neither cheap, nor guaranteed to work, and do not look nice as room furniture. So again, if you can help in any way, I would really appreciate and will pu= t as much of QCPE software that I can salvage on the the CCL server for anyone to download for free. Possible avenues are: 1) You have the QCPE software in a readable form. I can accept=20 your gift anonymously (e.g., through anon. ftp) or with full acknowledgment of your help, whatever you prefer. Whatever=20 you have, I will take it. 2) You have a working open reel tape drive attached to a computer (or one that has a SCSI interface) and you live in a driving=20 distance from Columbus OH, say 10 hours drive one way. I can do a few "QCPE tours". Of course, you may have better ideas. Simply tell me what you have, in what format, and how can you help, and if the pieces fit together I will try to = do something. Jan Labanowski jkl#ccl.net From owner-chemistry@ccl.net Wed Nov 25 04:47:00 2009 From: "vihar vihgeo=-=chem.gla.ac.uk" To: CCL Subject: CCL: Which program to optimize the crystal structure of transition metal complex? Message-Id: <-40789-091122102027-10407-5njALMJTk0hDCEgRbSosqQ:_:server.ccl.net> X-Original-From: vihar Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 22 Nov 2009 14:30:26 +0000 MIME-Version: 1.0 Sent to CCL by: vihar [vihgeo%%chem.gla.ac.uk] John McKelvey jmmckel|a|gmail.com wrote: > Sent to CCL by: John McKelvey [jmmckel^gmail.com] > Folks, > > Though a DFT method suggestion was requested for this, one might find > it interesting to consider looking at trends using the recent work of > Jimmy Stewart's PM6 in MOPAC 2009. Itis extremely fast, has periodic > capabilities, and Jimmy has used it to model X-RAY structures. > > Cheers, > > John McKelvey > > On 11/21/09, Adam Kubas adam.kubas]*[kit.edu wrote: > >> Sent to CCL by: Adam Kubas [adam.kubas^kit.edu] >> Dear Mariusz, >> >> My propositions are Turbomole and Orca - first is the fastest DFT code >> I've ever seen with wide range of options to control spin state of >> optimized compound but you have to buy it (free demo is available). >> The second program is a free package and is easily to use. >> >> 2009/11/20 Mariusz Radon mariusz.radon(0)gmail.com >> : >> >>> Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com] >>> Dear Colleagues, >>> >>> I am looking for a program being able to optimize the crystal >>> structure of transition metal complex (molecular structure and unit >>> cell parameters) at DFT level. An important point is that I must be >>> able to control the spin state of the complex, because I would like to >>> perform such optimizations for different spin states in order to >>> capture the influence of the spin state on the molecular structure and >>> packing in the crystal. >>> >>> Could you recommend me any program capable to achieve this goal >>> (preferably, but not necessarily free software)? Thank you in advance >>> very much. >>> >>> Best regards, >>> Mariusz Radon >>> >> -- >> Adam Kubas >> Karlsruher Institut für Technologie (KIT) >> Institut für Physikalische Chemie >> Abteilung für Theoretische Chemie >> Geb. 30.45, Kaiserstraße 12, D-76131 Karlsruhe >> http://www.ipc.uni-karlsruhe.de/theochem/ >> ---------------------------------------------------------------------- >> Office: >> Institut für Nanotechnologie >> Raum: 640/0-333 >> Hermann-von-Helmholtz-Platz 1 >> 76344 Eggenstein-Leopoldshafen >> Tel.: +49 7247 82-8834 >> http://www.int.kit.edu >> >> KIT - Universität des Landes Baden-Württemberg und >> nationales Großforschungszentrum in der Helmholtz-Gemeinschaft >> >> >> >> - This is automatically added to each message by the mailing script -> >> >> >> > > > Hi Mariusz, generally speaking if you want to calculate bulk structures it is better to work with code based on plane wave like VASP for example. But because you want to work with crystal and molecule at the same structure is better to used code with pseudo-potentials and pseudo-wavefunctions. This is my personal opinion. Code based on the last description is implemented in program with name SIESTA: http://www.icmab.es/siesta/ These program is DFT code with pseudopotentials. Bade on SIESTA are two more programs ATK (QUANTUMWISE) and SMEGOL. Both the programs are implementation of the method with name TRANSIESTA used to calculated the electron transport properties based on NEGF . ATK code is very nice and good looking program and I thing that the developer made really good job BUT IS NOT FREE.-http://quantumwise.com/ All of the other codes are FREE-http://www.smeagol.tcd.ie/ Hope that this information will be useful for you. Vihar Georgiev From owner-chemistry@ccl.net Wed Nov 25 05:25:00 2009 From: "Gyorgy Pirok pirok+/-chemaxon.com" To: CCL Subject: CCL: Metabolite-structure prediction software requested Message-Id: <-40790-091125051647-8309-GGW96qzPR/3pLcnlTOwrMg---server.ccl.net> X-Original-From: Gyorgy Pirok Content-Type: multipart/alternative; boundary="------------000601040001050608060505" Date: Wed, 25 Nov 2009 10:22:54 +0100 MIME-Version: 1.0 Sent to CCL by: Gyorgy Pirok [pirok(0)chemaxon.com] This is a multi-part message in MIME format. --------------000601040001050608060505 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi, Indeed, you can use Reactor for that. What is more, ChemAxon's new Metabolizer tool is just specialized for batch metabolite generation, free for academics as well. You can use the application already with your own biotransformation reactions. A phase one human xenobiotic biotransformation library is under development. Best regards, Gyorgy On 8:59 PM, Carlos F. Lagos carlos^-^cbuc.cl wrote: > > Dear Gerard, if you know the chemical reactions involved in the > metabolite generation, yuo can encode the and filter your database > using Reactor from ChemAxon, free for academics > > **QF Carlos F. Lagos** > Centre for Bioinformatics CBUC, Faculty of Biological Sciences > > Medicinal Chemistry Laboratory MCL, Faculty of Chemistry > P. Universidad Catolica de Chile > Portugal 49, Zocalo I 8330025 Santiago-Chile > Phone: +56 2 3541911 I http://www.cbuc.cl > > ------------------------------------------------------------------------ > > *De:* owner-chemistry+carlos==cbuc.cl|ccl.net > [mailto:owner-chemistry+carlos==cbuc.cl|ccl.net] *En nombre de *Gerard > Pujadas gerard.pujadas:_:gmail.com > *Enviado el:* Martes, 24 de Noviembre de 2009 09:05 > *Para:* Lagos, Carlos F > *Asunto:* CCL: Metabolite-structure prediction software requested > > Dear CCL list members, > > I would like to transform a database of drugs (for instance, in SDF > format) with good ADMET properties into another database (for > instance, in SDF format too) that contains the predicted structures of > the most probable human metabolites of the molecules in the input file. > > Is there such a software? > > Any help will be appreciated > > With many thanks in advances for your help > > Yours sincerely > > Best > > Gerard > > > > __________ Information from ESET NOD32 Antivirus, version of virus > signature database 4633 (20091124) __________ > > The message was checked by ESET NOD32 Antivirus. > > http://www.eset.com --------------000601040001050608060505 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi,

Indeed, you can use Reactor for that. What is more, ChemAxon's new Metabolizer tool is just specialized for batch metabolite generation, free for academics as well. You can use the application already with your own biotransformation reactions. A phase one human xenobiotic biotransformation library is under development.

Best regards,

Gyorgy

On 8:59 PM, Carlos F. Lagos carlos^-^cbuc.cl wrote:

Dear Gerard, if you know the chemical reactions involved in the metabolite generation, yuo can encode the and filter your database using Reactor from ChemAxon, free for academics

 

QF Carlos F. Lagos
Centre for Bioinformatics CBUC, Faculty of Biological Sciences

Medicinal Chemistry Laboratory MCL, Faculty of Chemistry
P. Universidad Catolica de Chile
Portugal 49, Zocalo I 8330025 Santiago-Chile
Phone: +56 2 3541911 I http://www.cbuc.cl

 

 

De: owner-chemistry+carlos==cbuc.cl|ccl.net [mailto:owner-chemistry+carlos==cbuc.cl|ccl.net] En nombre de Gerard Pujadas gerard.pujadas:_:gmail.com
Enviado el: Martes, 24 de Noviembre de 2009 09:05
Para: Lagos, Carlos F
Asunto: CCL: Metabolite-structure prediction software requested

 

Dear CCL list members,

I would like to transform a database of drugs (for instance, in SDF format) with good ADMET properties into another database (for instance, in SDF format too) that contains the predicted structures of the most probable human metabolites of the molecules in the input file.

Is there such a software?

Any help will be appreciated

With many thanks in advances for your help

Yours sincerely

Best

Gerard



__________ Information from ESET NOD32 Antivirus, version of virus signature database 4633 (20091124) __________

The message was checked by ESET NOD32 Antivirus.

http://www.eset.com

--------------000601040001050608060505-- From owner-chemistry@ccl.net Wed Nov 25 07:35:00 2009 From: "laxmikanth rao lkjoshiji-x-yahoo.com" To: CCL Subject: CCL: Two questions about the nonlinear optical property Message-Id: <-40791-091125051530-7766-8HnALMx1b9pubuSC/3FIbw]=[server.ccl.net> X-Original-From: laxmikanth rao Content-Type: multipart/alternative; boundary="0-229433732-1259140513=:74946" Date: Wed, 25 Nov 2009 14:45:13 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: laxmikanth rao [lkjoshiji^yahoo.com] --0-229433732-1259140513=:74946 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Lan=0A=0APlease refer the special issue on Optical Nonlinearity in che= mistry : Chemical review 94(1), 1-278,1994. =0A=0AI hope it will clarify yo= ur doubts.=0A=0AJoshi LK=0A=0A=0A=0A=0A________________________________=0AF= rom: YZ Lan lyzhaoa/zjnu.cn =0ATo: "Rao, J.laxmika= nth " =0ASent: Sun, 22 November, 2009 1:43:32 = PM=0ASubject: CCL: Two questions about the nonlinear optical property=0A=0A= =0ASent to CCL by: "YZ=A0 Lan" [lyzhao[]zjnu.cn]=0ADear CCLers,=0AI am very= sorry to ask again, but I look forward to some comments for my following q= uestions. If they are stupid, pls forgive me.=0A1, Is the sign of the (hype= r)polarizability related to the definition of coordinate direction of a mol= ecule?=0A=0A2, Multiphoton absorption means a material can absorb multiphot= ons (i.e. n(hv)) simultaneously. Is the Einstein formula, hv=3D(1/2)mv^2+W,= possibly changed to n(hv)=3D(1/2)mv^2+W?=0A=0ACould you give me some refer= ences?=0A=0AGreat thanks for any helps!=0ALan=0A=0A=0A=0A-=3D This is autom= atically added to each message by the mailing script =3D-=0ATo recover the = email address of the author of the message, please change=0Athe strange cha= racters on the top line to the ### sign. You can also=0Alook up the X-Origina= l-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY###ccl.= net or use:=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 = =A0=0A=0ASubscribe/Unsubscr= ibe: =0A=A0 =A0 =A0=0A=0ABefor= e posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.= net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/conf= erences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index= .shtml=0A=0A=0A=A0 = =A0 =A0=0A=0ARTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/=0A=0A=0A The INTERNET now has a personalit= y. YOURS! See your Yahoo! Homepage. http://in.yahoo.com/ --0-229433732-1259140513=:74946 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Lan
=0A
 
=0A
Please refer the specia= l issue on Optical Nonlinearity in chemistry : Chemical review 94(1), 1-278= ,1994.
=0A
 
=0A
I hope it will clarify your doubts= .
=0A
 
=0A
Joshi LK
=0A

=0A
=0A
=0AFrom= : YZ Lan lyzhaoa/zjnu.cn <owner-chemistry###ccl.net>
<= SPAN style=3D"FONT-WEIGHT: bold">To: "Rao, J.laxmikanth = " <lkjoshiji###yahoo.com>
Sent:= Sun, 22 November, 2009 1:43:32 PM
Subject: CCL: Two questions about the nonlinear optic= al property


Sent to CCL by: "YZ  Lan" [lyzhao[]zjnu.= cn]
Dear CCLers,
I am very sorry to ask again, but I look forward to = some comments for my following questions. If they are stupid, pls forgive m= e.
1, Is the sign of the (hyper)polarizability related to the definition= of coordinate direction of a molecule?

2, Multiphoton absorption me= ans a material can absorb multiphotons (i.e. n(hv)) simultaneously. Is the = Einstein formula, hv=3D(1/2)mv^2+W, possibly changed to n(hv)=3D(1/2)mv^2+W= ?

Could you give me some references?

Great thanks for any helps!
Lan



-=3D = This is automatically added to each message by the mailing script =3D-
T= o recover the email address of the author of the message, please change
=
look = up the X-Original-From: line in the mail header.

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=0A=0A=0A=0A
= =0AThe INTERNET now has a personality. YOURS! See your Yahoo= ! Homepage. --0-229433732-1259140513=:74946-- From owner-chemistry@ccl.net Wed Nov 25 08:10:00 2009 From: "Gustavo Mercier gamercier(0)yahoo.com" To: CCL Subject: CCL: QCPE (was PLS) Message-Id: <-40792-091125075613-4550-eu1NsLLR5OVtozQ9HU8dmg%server.ccl.net> X-Original-From: Gustavo Mercier Content-Type: text/plain; charset=us-ascii Date: Wed, 25 Nov 2009 03:55:59 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Gustavo Mercier [gamercier . yahoo.com] Hi! I believe I still have a "1/4 in tape cartridge" tape drive with a scssi 1 (centronics interface), and one of my computers may still be able to connect. Let me check this out when I get home tonight. I do not want to promise anything. I had two QCPE programs to transfer to CCL, originally in 1/4 inch tape, but I transferred them to cd a while back. I just have to fish that outf! In any event you can certainly have the programs. Sorry but no 1/2 inch tape drive. -- Gustavo A. Mercier, Jr., MD, PhD gamercier\a/yahoo.com Gustavo.Mercier\a/bmc.org gumercie\a/bu.edu 617-414-6440 ----- Original Message ---- > From: Jan Labanowski janl : speakeasy.net > To: "Mercier, Gustavo, " > Sent: Tue, November 24, 2009 11:58:38 PM > Subject: CCL: QCPE (was PLS) > > > Sent to CCL by: Jan Labanowski [janl]=[speakeasy.net] > Dear CCL, > > I opened the old (very old) directory with QCPE software catalog: > http://www.ccl.net/cca/html_pages/qcpe/QCPE_removed/ > I would gladly put QCPE codes in CCL archives for anyone to download. The > problem > is that I do not have access to them. Some people told me that they still have > some half-inch open reel tapes with the QCPE software and I asked them to hold > to > them, until I find a half-inch tape drive to try to read them. Unfortunately I > could not find an open reel tape drive in computer facilities nearby. The drives > were sent to recycling long ago. There are of course commercial services that > can > do it, but these services are very expensive. And for a good reason. The old > tapes, that had not been rotated, may not be actually readable without special > treatment, if at all. I was even considering buying a SCSI 1/2" tape drive, but > they are neither cheap, nor guaranteed to work, and do not look nice as room > furniture. > > So again, if you can help in any way, I would really appreciate and will put as > much of QCPE software that I can salvage on the the CCL server for anyone to > download for free. Possible avenues are: > > 1) You have the QCPE software in a readable form. I can accept > your gift anonymously (e.g., through anon. ftp) or with full > acknowledgment of your help, whatever you prefer. Whatever > you have, I will take it. > > 2) You have a working open reel tape drive attached to a computer > (or one that has a SCSI interface) and you live in a driving > distance from Columbus OH, say 10 hours drive one way. I can > do a few "QCPE tours". > > Of course, you may have better ideas. Simply tell me what you have, in what > format, and how can you help, and if the pieces fit together I will try to do > something. > > Jan Labanowski > jkl(~)ccl.net From owner-chemistry@ccl.net Wed Nov 25 09:15:00 2009 From: "Bosko Buha bskbuha59 .. gmail.com" To: CCL Subject: CCL:G: Gaussian03 troubleshoot Message-Id: <-40793-091125082248-22976-Z3YsMKx9al9LrbT6vUfupQ##server.ccl.net> X-Original-From: "Bosko Buha" Date: Wed, 25 Nov 2009 08:22:44 -0500 Sent to CCL by: "Bosko Buha" [bskbuha59 : gmail.com] Hi,everyone! We are trying to calculate the free energy of hydration with the SCRF for the complex glimepirid+dendrimer with Gaussian03. The Input file looks like this: %chk=complex6a %mem=265MW %nproc=8 # geom=checkpoint HF/6-31G(d) SCRF=PCM IOp(2/11=1) Reaction field 0 1 c c 1 cc2 c 2 cc3 1 ccc3 n 3 nc4 2 ncc4 1 dih4 c 4 cn5 3 cnc5 2 dih5 c 4 cn6 3 cnc6 2 dih6 o 6 oc7 4 ocn7 3 dih7 c 2 cc8 3 ccc8 4 dih8 o 5 oc9 4 ocn9 6 dih9 c 1 cc10 2 ccc10 3 dih10 c 10 cc11 1 ccc11 2 dih11 n 6 nc12 4 ncn12 3 dih12 c 12 cn13 6 cnc13 4 dih13 c 13 cc14 12 ccn14 6 dih14 c 14 cc15 13 ccc15 12 dih15 c 15 cc16 14 ccc16 13 dih16 c 16 cc17 15 ccc17 14 dih17 c 17 cc18 16 ccc18 15 dih18 c 18 cc19 17 ccc19 16 dih19 c 19 cc20 18 ccc20 17 dih20 s 18 sc21 17 scc21 16 dih21 o 21 os22 18 osc22 17 dih22 n 21 ns23 18 nsc23 17 dih23 c 23 cn24 21 cns24 18 dih24 o 24 oc25 23 ocn25 21 dih25 o 21 os26 18 osc26 17 dih26 n 24 nc27 23 ncn27 21 dih27 c 27 cn28 24 cnc28 23 dih28 c 28 cc29 27 ccn29 24 dih29 c 29 cc30 28 ccc30 27 dih30 c 30 cc31 29 ccc31 28 dih31 c 31 cc32 30 ccc32 29 dih32 c 32 cc33 31 ccc33 30 dih33 c 30 cc34 29 ccc34 28 dih34 o 23 on35 21 ons35 18 dih35 c 35 co36 23 con36 21 dih36 n 36 nc37 35 nco37 23 dih37 c 37 cn38 36 cnc38 35 dih38 c 38 cc39 37 ccn39 36 dih39 o 39 oc40 38 occ40 37 dih40 c 36 cc41 37 ccn41 38 dih41 c 41 cc42 36 ccc42 37 dih42 c 42 cc43 41 ccc43 36 dih43 o 43 oc44 42 occ44 41 dih44 o 43 oc45 42 occ45 41 dih45 c 45 co46 43 coc46 42 dih46 c 46 cc47 45 cco47 43 dih47 c 46 cc48 45 cco48 43 dih48 n 48 nc49 46 ncc49 45 dih49 c 49 cn50 48 cnc50 46 dih50 c 50 cc51 49 ccn51 48 dih51 o 51 oc52 50 occ52 49 dih52 c 52 co53 51 coc53 50 dih53 o 53 oc54 52 oco54 51 dih54 c 49 cn55 50 cnc55 51 dih55 o 55 oc56 49 ocn56 50 dih56 c 55 cc57 49 ccn57 50 dih57 c 57 cc58 55 ccc58 49 dih58 c 58 cc59 57 ccc59 55 dih59 o 59 oc60 58 occ60 57 dih60 n 59 nc61 58 ncc61 57 dih61 c 61 cn62 59 cnc62 58 dih62 c 62 cc63 61 ccn63 59 dih63 o 63 oc64 62 occ64 61 dih64 c 64 co65 63 coc65 62 dih65 o 65 oc66 64 oco66 63 dih66 c 61 cn67 59 cnc67 58 dih67 c 67 cc68 61 ccn68 59 dih68 o 68 oc69 67 occ69 61 dih69 c 69 co70 68 coc70 67 dih70 o 70 oc71 69 oco71 68 dih71 c 68 cc72 67 ccc72 61 dih72 c 70 cc73 69 cco73 68 dih73 c 73 cc74 70 ccc74 69 dih74 c 74 cc75 73 ccc75 70 dih75 o 75 oc76 74 occ76 73 dih76 n 75 nc77 74 ncc77 73 dih77 c 77 cn78 75 cnc78 74 dih78 c 78 cc79 77 ccn79 75 dih79 o 79 oc80 78 occ80 77 dih80 c 77 cn81 75 cnc81 74 dih81 c 81 cc82 77 ccn82 75 dih82 c 82 cc83 81 ccc83 77 dih83 o 82 oc84 81 occ84 77 dih84 c 79 cc85 78 ccc85 77 dih85 c 63 cc86 62 ccc86 61 dih86 c 65 cc87 64 cco87 63 dih87 c 87 cc88 65 ccc88 64 dih88 c 88 cc89 87 ccc89 65 dih89 o 89 oc90 88 occ90 87 dih90 n 89 nc91 88 ncc91 87 dih91 c 91 cn92 89 cnc92 88 dih92 c 92 cc93 91 ccn93 89 dih93 o 93 oc94 92 occ94 91 dih94 c 91 cn95 89 cnc95 88 dih95 c 95 cc96 91 ccn96 89 dih96 c 96 cc97 95 ccc97 91 dih97 o 96 oc98 95 occ98 91 dih98 c 93 cc99 92 ccc99 91 dih99 c 51 cc100 50 ccc100 49 dih100 c 53 cc101 52 cco101 51 dih101 c 101 cc102 53 ccc102 52 dih102 c 102 cc103 101 ccc103 53 dih103 o 103 oc104 102 occ104 101 dih104 n 103 nc105 102 ncc105 101 dih105 c 105 cn106 103 cnc106 102 dih106 c 106 cc107 105 ccn107 103 dih107 o 107 oc108 106 occ108 105 dih108 c 105 cn109 103 cnc109 102 dih109 c 109 cc110 105 ccn110 103 dih110 c 110 cc111 109 ccc111 105 dih111 o 110 oc112 109 occ112 105 dih112 c 107 cc113 106 ccc113 105 dih113 c 37 cn114 36 cnc114 41 dih114 c 114 cc115 37 ccn115 36 dih115 c 115 cc116 114 ccc116 37 dih116 o 115 oc117 114 occ117 37 dih117 c 39 cc118 38 ccc118 37 dih118 h 58 hc119 57 hcc119 55 dih119 h 57 hc120 58 hcc120 59 dih120 h 57 hc121 58 hcc121 59 dih121 h 58 hc122 57 hcc122 55 dih122 h 72 hc123 68 hcc123 67 dih123 h 72 hc124 68 hcc124 67 dih124 h 72 hc125 68 hcc125 67 dih125 h 68 hc126 67 hcc126 61 dih126 h 73 hc127 70 hcc127 69 dih127 h 73 hc128 70 hcc128 69 dih128 h 74 hc129 73 hcc129 70 dih129 h 74 hc130 73 hcc130 70 dih130 h 81 hc131 77 hcn131 75 dih131 h 81 hc132 77 hcn132 75 dih132 h 78 hc133 77 hcn133 75 dih133 h 78 hc134 77 hcn134 75 dih134 h 82 hc135 81 hcc135 77 dih135 h 83 hc136 82 hcc136 81 dih136 h 83 hc137 82 hcc137 81 dih137 h 83 hc138 82 hcc138 81 dih138 h 84 ho139 82 hoc139 81 dih139 h 79 hc140 78 hcc140 77 dih140 h 85 hc141 79 hcc141 78 dih141 h 85 hc142 79 hcc142 78 dih142 h 85 hc143 79 hcc143 78 dih143 h 80 ho144 79 hoc144 78 dih144 h 86 hc145 63 hcc145 62 dih145 h 86 hc146 63 hcc146 62 dih146 h 86 hc147 63 hcc147 62 dih147 h 63 hc148 62 hcc148 61 dih148 h 87 hc149 65 hcc149 64 dih149 h 87 hc150 65 hcc150 64 dih150 h 88 hc151 87 hcc151 65 dih151 h 88 hc152 87 hcc152 65 dih152 h 95 hc153 91 hcn153 89 dih153 h 95 hc154 91 hcn154 89 dih154 h 92 hc155 91 hcn155 89 dih155 h 92 hc156 91 hcn156 89 dih156 h 96 hc157 95 hcc157 91 dih157 h 97 hc158 96 hcc158 95 dih158 h 97 hc159 96 hcc159 95 dih159 h 97 hc160 96 hcc160 95 dih160 h 98 ho161 96 hoc161 95 dih161 h 93 hc162 92 hcc162 91 dih162 h 99 hc163 93 hcc163 92 dih163 h 99 hc164 93 hcc164 92 dih164 h 99 hc165 93 hcc165 92 dih165 h 94 ho166 93 hoc166 92 dih166 h 67 hc167 61 hcn167 59 dih167 h 67 hc168 61 hcn168 59 dih168 h 62 hc169 61 hcn169 59 dih169 h 62 hc170 61 hcn170 59 dih170 h 100 hc171 51 hcc171 50 dih171 h 100 hc172 51 hcc172 50 dih172 h 100 hc173 51 hcc173 50 dih173 h 51 hc174 50 hcc174 49 dih174 h 101 hc175 53 hcc175 52 dih175 h 101 hc176 53 hcc176 52 dih176 h 102 hc177 101 hcc177 53 dih177 h 102 hc178 101 hcc178 53 dih178 h 109 hc179 105 hcn179 103 dih179 h 109 hc180 105 hcn180 103 dih180 h 106 hc181 105 hcn181 103 dih181 h 106 hc182 105 hcn182 103 dih182 h 110 hc183 109 hcc183 105 dih183 h 111 hc184 110 hcc184 109 dih184 h 111 hc185 110 hcc185 109 dih185 h 111 hc186 110 hcc186 109 dih186 h 112 ho187 110 hoc187 109 dih187 h 107 hc188 106 hcc188 105 dih188 h 113 hc189 107 hcc189 106 dih189 h 113 hc190 107 hcc190 106 dih190 h 113 hc191 107 hcc191 106 dih191 h 108 ho192 107 hoc192 106 dih192 h 47 hc193 46 hcc193 48 dih193 h 47 hc194 46 hcc194 48 dih194 h 47 hc195 46 hcc195 48 dih195 h 46 hc196 48 hcc196 49 dih196 h 42 hc197 43 hcc197 45 dih197 h 42 hc198 43 hcc198 45 dih198 h 41 hc199 42 hcc199 43 dih199 h 41 hc200 42 hcc200 43 dih200 h 114 hc201 37 hcn201 36 dih201 h 114 hc202 37 hcn202 36 dih202 h 38 hc203 37 hcn203 36 dih203 h 38 hc204 37 hcn204 36 dih204 h 115 hc205 114 hcc205 37 dih205 h 116 hc206 115 hcc206 114 dih206 h 116 hc207 115 hcc207 114 dih207 h 116 hc208 115 hcc208 114 dih208 h 117 ho209 115 hoc209 114 dih209 h 39 hc210 38 hcc210 37 dih210 h 118 hc211 39 hcc211 38 dih211 h 118 hc212 39 hcc212 38 dih212 h 118 hc213 39 hcc213 38 dih213 h 40 ho214 39 hoc214 38 dih214 h 48 hc215 49 hcn215 55 dih215 h 48 hc216 49 hcn216 55 dih216 h 50 hc217 49 hcn217 55 dih217 h 50 hc218 49 hcn218 55 dih218 h 17 hc219 18 hcc219 19 dih219 h 16 hc220 17 hcc220 18 dih220 h 20 hc221 15 hcc221 16 dih221 h 19 hc222 18 hcc222 17 dih222 h 23 hn223 21 hns223 18 dih223 h 27 hn224 24 hnc224 23 dih224 h 28 hc225 27 hcn225 24 dih225 h 29 hc226 28 hcc226 27 dih226 h 29 hc227 28 hcc227 27 dih227 h 30 hc228 29 hcc228 28 dih228 h 31 hc229 30 hcc229 29 dih229 h 31 hc230 30 hcc230 29 dih230 h 32 hc231 31 hcc231 30 dih231 h 32 hc232 31 hcc232 30 dih232 h 33 hc233 28 hcc233 27 dih233 h 33 hc234 28 hcc234 27 dih234 h 34 hc235 30 hcc235 29 dih235 h 34 hc236 30 hcc236 29 dih236 h 34 hc237 30 hcc237 29 dih237 h 14 hc238 15 hcc238 16 dih238 h 13 hc239 14 hcc239 15 dih239 h 13 hc240 14 hcc240 15 dih240 h 14 hc241 15 hcc241 16 dih241 h 12 hn242 13 hnc242 14 dih242 h 3 hc243 4 hcn243 6 dih243 h 8 hc244 2 hcc244 3 dih244 h 8 hc245 2 hcc245 3 dih245 h 8 hc246 2 hcc246 3 dih246 h 11 hc247 10 hcc247 1 dih247 h 11 hc248 10 hcc248 1 dih248 h 11 hc249 10 hcc249 1 dih249 h 10 hc250 1 hcc250 2 dih250 h 10 hc251 1 hcc251 2 dih251 h 3 hc252 4 hcn252 6 dih252 cc2 1.353150 cc3 1.503366 ccc3 111.619 nc4 1.498567 ncc4 103.171 dih4 2.792 cn5 1.447759 cnc5 108.949 dih5 -5.142 cn6 1.445325 cnc6 121.593 dih6 -160.373 oc7 1.227299 ocn7 119.275 dih7 -6.353 cc8 1.471325 ccc8 121.997 dih8 -177.351 oc9 1.219849 ocn9 121.511 dih9 -20.098 cc10 1.481016 ccc10 126.303 dih10 179.612 cc11 1.513784 ccc11 112.150 dih11 112.372 nc12 1.409903 ncn12 116.257 dih12 178.704 cn13 1.473859 cnc13 121.301 dih13 -171.851 cc14 1.531147 ccn14 112.786 dih14 99.823 cc15 1.493490 ccc15 109.530 dih15 -176.961 cc16 1.395081 ccc16 119.801 dih16 83.243 cc17 1.388983 ccc17 120.268 dih17 -177.506 cc18 1.397639 ccc18 120.902 dih18 -0.976 cc19 1.397711 ccc19 118.380 dih19 0.008 cc20 1.389258 ccc20 121.001 dih20 0.589 sc21 1.783458 scc21 121.007 dih21 -179.985 os22 1.460345 osc22 109.371 dih22 39.561 ns23 1.761842 nsc23 97.048 dih23 -72.950 cn24 1.448464 cns24 126.924 dih24 -165.761 oc25 1.223376 ocn25 121.799 dih25 -18.515 os26 1.448794 osc26 110.726 dih26 172.124 nc27 1.415635 ncn27 114.848 dih27 159.444 cn28 1.486462 cnc28 121.390 dih28 164.088 cc29 1.535835 ccn29 110.753 dih29 -111.132 cc30 1.527339 ccc30 110.356 dih30 179.748 cc31 1.528531 ccc31 109.963 dih31 58.157 cc32 1.520293 ccc32 111.057 dih32 -56.556 cc33 1.520847 ccc33 111.365 dih33 56.497 cc34 1.518774 ccc34 110.427 dih34 -179.429 on35 2.805104 ons35 121.332 dih35 58.390 co36 1.235317 con36 144.730 dih36 84.027 nc37 1.406662 nco37 116.955 dih37 -135.500 cn38 1.486910 cnc38 121.545 dih38 -178.122 cc39 1.543561 ccn39 112.039 dih39 110.885 oc40 1.417415 occ40 106.901 dih40 -74.938 cc41 1.520201 ccn41 122.087 dih41 -0.087 cc42 1.525476 ccc42 111.083 dih42 110.196 cc43 1.514546 ccc43 114.027 dih43 -109.259 oc44 1.215272 occ44 128.506 dih44 15.936 oc45 1.363314 occ45 111.305 dih45 -163.555 co46 1.437850 coc46 119.977 dih46 -170.516 cc47 1.526424 cco47 110.428 dih47 -83.614 cc48 1.546572 cco48 105.353 dih48 158.317 nc49 1.486524 ncc49 112.696 dih49 -79.769 cn50 1.485073 cnc50 117.014 dih50 92.595 cc51 1.544424 ccn51 114.972 dih51 91.288 oc52 1.438959 occ52 106.008 dih52 -69.163 co53 1.360671 coc53 120.341 dih53 141.409 oc54 1.216080 oco54 120.653 dih54 9.733 cn55 1.421861 cnc55 119.873 dih55 -69.890 oc56 1.226515 ocn56 117.633 dih56 -7.832 cc57 1.517291 ccn57 119.883 dih57 174.029 cc58 1.516944 ccc58 112.901 dih58 136.986 cc59 1.516733 ccc59 113.506 dih59 -73.205 oc60 1.226077 occ60 123.638 dih60 -5.429 nc61 1.423133 ncc61 118.780 dih61 171.779 cn62 1.487358 cnc62 120.077 dih62 17.985 cc63 1.545230 ccn63 112.529 dih63 -84.322 oc64 1.435827 occ64 106.230 dih64 -65.277 co65 1.363142 coc65 119.507 dih65 151.096 oc66 1.215784 oco66 119.973 dih66 10.244 cn67 1.484226 cnc67 120.262 dih67 175.320 cc68 1.546464 ccn68 116.259 dih68 -64.855 oc69 1.438604 occ69 106.854 dih69 -48.776 co70 1.363286 coc70 119.516 dih70 151.630 oc71 1.215407 oco71 120.323 dih71 15.080 cc72 1.524157 ccc72 109.435 dih72 -168.502 cc73 1.516829 cco73 112.403 dih73 -166.194 cc74 1.521189 ccc74 111.921 dih74 136.842 cc75 1.520503 ccc75 112.281 dih75 -71.618 oc76 1.227100 occ76 122.209 dih76 -46.773 nc77 1.420564 ncc77 119.804 dih77 129.943 cn78 1.482471 cnc78 121.153 dih78 20.861 cc79 1.545177 ccn79 114.607 dih79 84.235 oc80 1.417496 occ80 106.997 dih80 -79.911 cn81 1.483287 cnc81 121.071 dih81 -172.217 cc82 1.551860 ccn82 115.427 dih82 -86.771 cc83 1.525863 ccc83 111.481 dih83 108.539 oc84 1.411669 occ84 110.200 dih84 -126.093 cc85 1.527252 ccc85 109.878 dih85 158.702 cc86 1.524784 ccc86 109.789 dih86 175.463 cc87 1.515475 cco87 112.813 dih87 -170.826 cc88 1.521639 ccc88 111.359 dih88 121.510 cc89 1.521383 ccc89 112.340 dih89 -78.168 oc90 1.227850 occ90 121.584 dih90 -49.949 nc91 1.416850 ncc91 120.582 dih91 133.437 cn92 1.487169 cnc92 121.861 dih92 -11.572 cc93 1.543831 ccn93 112.255 dih93 110.151 oc94 1.418240 occ94 107.008 dih94 -78.948 cn95 1.488919 cnc95 120.764 dih95 -171.394 cc96 1.549974 ccn96 111.525 dih96 -107.216 cc97 1.523766 ccc97 111.717 dih97 90.165 oc98 1.417796 occ98 109.839 dih98 -151.370 cc99 1.527369 ccc99 109.795 dih99 159.554 cc100 1.523390 ccc100 109.800 dih100 172.717 cc101 1.515919 cco101 111.520 dih101 -171.110 cc102 1.518081 ccc102 112.764 dih102 158.185 cc103 1.518546 ccc103 113.907 dih103 -75.533 oc104 1.227514 occ104 123.048 dih104 -23.542 nc105 1.422610 ncc105 119.010 dih105 160.532 cn106 1.487827 cnc106 120.550 dih106 -20.987 cc107 1.544222 ccn107 112.327 dih107 110.226 oc108 1.416685 occ108 107.083 dih108 -76.580 cn109 1.489138 cnc109 121.088 dih109 -177.346 cc110 1.547133 ccn110 111.156 dih110 -112.935 cc111 1.525301 ccc111 111.609 dih111 83.388 oc112 1.418728 occ112 105.553 dih112 -154.219 cc113 1.527947 ccc113 109.835 dih113 162.005 cn114 1.489271 cnc114 120.333 dih114 -160.028 cc115 1.546245 ccn115 112.699 dih115 -109.407 cc116 1.525619 ccc116 112.146 dih116 79.230 oc117 1.418497 occ117 105.138 dih117 -158.703 cc118 1.527512 ccc118 109.731 dih118 163.663 hc119 1.115930 hcc119 110.460 dih119 50.092 hc120 1.119923 hcc120 109.631 dih120 51.629 hc121 1.116467 hcc121 109.475 dih121 165.647 hc122 1.112415 hcc122 108.629 dih122 166.029 hc123 1.097608 hcc123 111.509 dih123 -175.982 hc124 1.097708 hcc124 110.228 dih124 -56.537 hc125 1.098350 hcc125 112.183 dih125 63.339 hc126 1.118645 hcc126 109.952 dih126 70.496 hc127 1.108144 hcc127 107.843 dih127 -102.487 hc128 1.110410 hcc128 110.917 dih128 13.177 hc129 1.108884 hcc129 109.653 dih129 168.705 hc130 1.114153 hcc130 109.971 dih130 53.034 hc131 1.118229 hcn131 106.958 dih131 150.118 hc132 1.116214 hcn132 108.186 dih132 37.601 hc133 1.109677 hcn133 107.550 dih133 -154.193 hc134 1.114494 hcn134 108.337 dih134 -39.537 hc135 1.119849 hcc135 110.915 dih135 -15.141 hc136 1.104090 hcc136 111.557 dih136 168.361 hc137 1.097095 hcc137 110.794 dih137 -71.174 hc138 1.106453 hcc138 112.371 dih138 48.595 ho139 0.950737 hoc139 107.880 dih139 -79.946 hc140 1.124429 hcc140 110.178 dih140 37.716 hc141 1.098447 hcc141 111.593 dih141 177.754 hc142 1.097665 hcc142 110.881 dih142 -62.756 hc143 1.098119 hcc143 111.859 dih143 57.388 ho144 0.947674 hoc144 106.678 dih144 -174.975 hc145 1.097790 hcc145 111.387 dih145 -179.960 hc146 1.097691 hcc146 110.563 dih146 -60.505 hc147 1.098151 hcc147 112.036 dih147 59.558 hc148 1.125014 hcc148 109.587 dih148 54.427 hc149 1.108111 hcc149 107.747 dih149 -118.192 hc150 1.109923 hcc150 111.351 dih150 -2.347 hc151 1.108669 hcc151 109.430 dih151 162.783 hc152 1.113807 hcc152 110.017 dih152 47.373 hc153 1.113962 hcn153 108.085 dih153 131.468 hc154 1.111115 hcn154 110.714 dih154 16.119 hc155 1.113549 hcn155 108.655 dih155 -129.286 hc156 1.113671 hcn156 110.361 dih156 -13.241 hc157 1.124758 hcc157 110.008 dih157 -32.004 hc158 1.100703 hcc158 111.277 dih158 -177.247 hc159 1.097150 hcc159 110.759 dih159 -57.227 hc160 1.099379 hcc160 111.981 dih160 62.744 ho161 0.949767 hoc161 106.108 dih161 79.038 hc162 1.125466 hcc162 110.102 dih162 38.733 hc163 1.098359 hcc163 111.623 dih163 177.042 hc164 1.104153 hcc164 111.060 dih164 -63.678 hc165 1.097938 hcc165 111.903 dih165 56.461 ho166 0.947729 hoc166 106.495 dih166 -173.370 hc167 1.110125 hcn167 107.383 dih167 170.796 hc168 1.111540 hcn168 107.623 dih168 56.553 hc169 1.112294 hcn169 110.318 dih169 37.222 hc170 1.110494 hcn170 109.000 dih170 153.301 hc171 1.097208 hcc171 111.495 dih171 179.447 hc172 1.103752 hcc172 110.255 dih172 -61.169 hc173 1.098475 hcc173 112.250 dih173 58.621 hc174 1.118556 hcc174 110.368 dih174 51.423 hc175 1.108773 hcc175 107.701 dih175 -80.822 hc176 1.110924 hcc176 109.999 dih176 34.193 hc177 1.109871 hcc177 109.513 dih177 164.411 hc178 1.114752 hcc178 109.710 dih178 48.973 hc179 1.112744 hcn179 108.385 dih179 125.777 hc180 1.117239 hcn180 111.646 dih180 9.746 hc181 1.111613 hcn181 108.663 dih181 -129.169 hc182 1.114399 hcn182 110.207 dih182 -13.087 hc183 1.124728 hcc183 110.119 dih183 -38.792 hc184 1.098443 hcc184 111.738 dih184 -179.073 hc185 1.097416 hcc185 110.789 dih185 -59.454 hc186 1.100498 hcc186 111.948 dih186 60.154 ho187 0.947702 hoc187 106.946 dih187 -162.520 hc188 1.125109 hcc188 109.885 dih188 41.296 hc189 1.098424 hcc189 111.593 dih189 178.346 hc190 1.097619 hcc190 110.952 dih190 -62.096 hc191 1.098197 hcc191 111.851 dih191 58.026 ho192 0.947722 hoc192 106.647 dih192 -175.032 hc193 1.097621 hcc193 111.586 dih193 176.539 hc194 1.103899 hcc194 110.570 dih194 -64.304 hc195 1.097935 hcc195 112.115 dih195 55.732 hc196 1.119539 hcc196 110.928 dih196 39.595 hc197 1.110631 hcc197 109.128 dih197 -41.102 hc198 1.111788 hcc198 107.412 dih198 72.443 hc199 1.115914 hcc199 108.990 dih199 131.510 hc200 1.113040 hcc200 111.406 dih200 15.515 hc201 1.115074 hcn201 107.965 dih201 128.837 hc202 1.119686 hcn202 110.388 dih202 14.535 hc203 1.111239 hcn203 108.947 dih203 -128.075 hc204 1.114841 hcn204 110.284 dih204 -11.788 hc205 1.124431 hcc205 109.870 dih205 -43.065 hc206 1.099123 hcc206 111.730 dih206 177.835 hc207 1.097017 hcc207 110.973 dih207 -62.103 hc208 1.101284 hcc208 111.545 dih208 57.613 ho209 0.949248 hoc209 107.202 dih209 -164.655 hc210 1.125186 hcc210 110.119 dih210 42.790 hc211 1.098376 hcc211 111.607 dih211 178.333 hc212 1.097614 hcc212 110.900 dih212 -62.087 hc213 1.098294 hcc213 111.826 dih213 57.928 ho214 0.947717 hoc214 106.589 dih214 -173.890 hc215 1.111288 hcn215 109.995 dih215 129.421 hc216 1.114655 hcn216 109.118 dih216 13.196 hc217 1.109999 hcn217 108.155 dih217 165.845 hc218 1.113070 hcn218 107.848 dih218 51.164 hc219 1.107921 hcc219 121.142 dih219 -178.753 hc220 1.100750 hcc220 119.483 dih220 179.801 hc221 1.096315 hcc221 119.994 dih221 179.467 hc222 1.099367 hcc222 119.650 dih222 -179.599 hn223 1.021297 hns223 115.865 dih223 45.924 hn224 0.998064 hnc224 117.837 dih224 11.792 hc225 1.119885 hcn225 108.846 dih225 8.959 hc226 1.110482 hcc226 110.617 dih226 -58.798 hc227 1.114863 hcc227 110.831 dih227 57.670 hc228 1.118335 hcc228 108.517 dih228 -60.412 hc229 1.108774 hcc229 109.843 dih229 65.416 hc230 1.107322 hcc230 109.825 dih230 -178.576 hc231 1.107027 hcc231 109.887 dih231 178.401 hc232 1.108635 hcc232 109.937 dih232 -65.561 hc233 1.108968 hcc233 110.545 dih233 58.265 hc234 1.107412 hcc234 110.370 dih234 -58.601 hc235 1.097711 hcc235 111.234 dih235 178.231 hc236 1.098582 hcc236 111.768 dih236 -61.739 hc237 1.098120 hcc237 111.299 dih237 58.309 hc238 1.108946 hcc238 109.525 dih238 -38.412 hc239 1.112268 hcc239 110.370 dih239 -53.276 hc240 1.108694 hcc240 110.186 dih240 64.238 hc241 1.109015 hcc241 110.387 dih241 -154.563 hn242 1.012567 hnc242 117.755 dih242 -53.664 hc243 1.107171 hcn243 109.869 dih243 79.902 hc244 1.103481 hcc244 110.280 dih244 -174.864 hc245 1.097749 hcc245 111.087 dih245 -54.667 hc246 1.097994 hcc246 110.883 dih246 65.274 hc247 1.097453 hcc247 110.803 dih247 -179.495 hc248 1.097589 hcc248 111.701 dih248 -59.678 hc249 1.097908 hcc249 111.710 dih249 60.692 hc250 1.114794 hcc250 108.006 dih250 -9.380 hc251 1.107501 hcc251 109.227 dih251 -124.825 hc252 1.108548 hcn252 112.138 dih252 -39.361 Unfortunately for us at the end Gaussian03 reports a Segmentation fault, which is shown below: The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Warning! T( 168, 508)=0.33543966D+02 is big! T( 168, 168)=0.27820722D+02 T( 508, 508)=0.64818162D+01 Warning! T( 568, 664)=0.15280314D+02 is big! T( 568, 568)=0.15584288D+02 T( 664, 664)=0.13618421D+02 Inv2 failed in DMIVCS. Error termination via Lnk1e in /home/sapo/bin/g03/l502.exe at Wed Nov 25 08:44:27 2009. Could You help us solve this problem please. Thank You for all Your help. Best regards, Bosko. From owner-chemistry@ccl.net Wed Nov 25 10:01:01 2009 From: "teorica.ch(~)unito.it" To: CCL Subject: CCL: Which program to optimize the crystal structure of transition metal complex? Message-Id: <-40794-091124041235-22865-go1tk2t1lfK9lfOTqUzaKw#%#server.ccl.net> X-Original-From: teorica.ch[]unito.it Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 24 Nov 2009 09:40:33 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: teorica.ch()unito.it CRYSTAL allows optimization of structures with transition metals in different magnetic phases. Hamiltonian: HF, DFT, and hybrids (B3LYP) See: http://www.crystal.unito.it => Features => Applications => Tutorials => Magnetic properties There is a license fee, to access executables download Best regards, Carla Roetti Theoretical Chemistry Group - Torino > > > ------------------ Messaggio originale ------------------- > Oggetto: CCL: Which program to optimize the crystal > structure of transition metal complex? > Da: "Mariusz Radon mariusz.radon(0)gmail.com" > > Data: Ven, 20 Novembre 2009, 7:25 pm > A: "Roetti, Carla " > ---------------------------------------------------------- > > > Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com] > Dear Colleagues, > > I am looking for a program being able to optimize the > crystal > structure of transition metal complex (molecular structure > and unit > cell parameters) at DFT level. An important point is that > I must be > able to control the spin state of the complex, because I > would like to > perform such optimizations for different spin states in > order to > capture the influence of the spin state on the molecular > structure and > packing in the crystal. > > Could you recommend me any program capable to achieve this > goal > (preferably, but not necessarily free software)? Thank you > in advance > very much. > > Best regards, > Mariusz Radon > > > > -- > Mariusz Radon, PhD student > Department of Theoretical Chemistry > Jagiellonian University > http://www.chemia.uj.edu.pl/~mradon > mradon /at/ chemia.uj.edu.pl > (PGP public key available on the website) > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the [-] sign. You > can also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtml> > > From owner-chemistry@ccl.net Wed Nov 25 11:12:01 2009 From: "Christoph Steinbeck steinbeck*|*ebi.ac.uk" To: CCL Subject: CCL: PhD studentships in Cheminformatics and Chemogenomics at the European Bioinformatics Institute, Cambridge, UK Message-Id: <-40795-091125111041-20798-1kRxxUwPnFP7nSj2R5qDJA:_:server.ccl.net> X-Original-From: Christoph Steinbeck Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 25 Nov 2009 16:10:26 +0000 MIME-Version: 1.0 Sent to CCL by: Christoph Steinbeck [steinbeck/./ebi.ac.uk] The European Bioinformatics Institute (EBI) in Hinxton, Cambridge, UK, invites applications for PhD studentships in cheminformatics and chemogenomics. There are open positions in the groups of Christoph Steinbeck (Cheminformatics and Metabolism) and John Overington (Chemogenomics). The successful applicant will be able to choose from a variety of different subtopics of these fields and will be enrolled with the University of Cambridge. The application procedure is outlined at http://www.ebi.ac.uk/training/Studentships/ The deadlines are: Registration deadline 01 December 2009 Application deadline 15 December 2009 We are looking forward to receiving your application. Christoph Steinbeck and John Overington -- Dr. Christoph Steinbeck Head of Chemoinformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 Video meliora proboque deteriora sequor. ... Ovid, Metamorphoses VII, 20/21