From owner-chemistry@ccl.net Tue Jun 17 05:51:01 2008 From: "Alexandra Marques alexandra.marques-x-fc.up.pt" To: CCL Subject: CCL:G: PESscan Message-Id: <-37162-080617054940-27363-bAryKcaXWvkPKcgDcn2Q5w!A!server.ccl.net> X-Original-From: "Alexandra Marques" Date: Tue, 17 Jun 2008 05:49:36 -0400 Sent to CCL by: "Alexandra Marques" [alexandra.marques(_)fc.up.pt] Hi, I have a question about scans in gaussian. Is it possible to do a bidimensional relaxed potential energy surface scan in Gaussian? Something likes this: B 9741 9821 S 3 -0.50 D 9816 9817 9818 9819 S 3 20 Are there any cautions that should be taken when doing a bidimensional scan? Thanks a lot, Alexandra From owner-chemistry@ccl.net Tue Jun 17 06:51:01 2008 From: "Frank Neese neese(-)thch.uni-bonn.de" To: CCL Subject: CCL:G: PESscan Message-Id: <-37163-080617064748-24862-WoMYcoEwn/qIriXhAHGkhg_+_server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 17 Jun 2008 12:47:36 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [neese()thch.uni-bonn.de] Dear Alexandra, this is possible with ORCA (http://www.thch.uni-bonn.de/tc/orca/). Best regards, FN Alexandra Marques alexandra.marques-x-fc.up.pt schrieb: > Sent to CCL by: "Alexandra Marques" [alexandra.marques(_)fc.up.pt] > Hi, > > I have a question about scans in gaussian. Is it possible to do a bidimensional relaxed potential energy surface scan in Gaussian? Something likes this: > B 9741 9821 S 3 -0.50 > D 9816 9817 9818 9819 S 3 20 > > Are there any cautions that should be taken when doing a bidimensional scan? > > Thanks a lot, > Alexandra > -- --------------------------------------------------------------- Prof. Dr. Frank Neese Lehrstuhl fuer Theoretische Chemie Universitaet Bonn Wegelerstr. 12 D-53115 Bonn, Germany neese||thch.uni-bonn.de Phone: +49-28-732351 FAX: +49-(0)228-739064 --------------------------------------------------------------- From owner-chemistry@ccl.net Tue Jun 17 09:26:01 2008 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas+*+chem.elte.hu" To: CCL Subject: CCL:G: PESscan Message-Id: <-37164-080617084426-9456-SDmXg4waXONCGSOANS/uoQ]*[server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 17 Jun 2008 14:13:08 +0200 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas(0)chem.elte.hu] Hi Alexandra, There is no limitation in Gaussian for the number of dimensions to scan, only that you might not have enough CPU time to complete it :-) Best wishes, Ödön On Tue, 2008-06-17 at 05:49 -0400, Alexandra Marques alexandra.marques-x-fc.up.pt wrote: > Sent to CCL by: "Alexandra Marques" [alexandra.marques(_)fc.up.pt] > Hi, > > I have a question about scans in gaussian. Is it possible to do a bidimensional relaxed potential energy surface scan in Gaussian? Something likes this: > B 9741 9821 S 3 -0.50 > D 9816 9817 9818 9819 S 3 20 > > Are there any cautions that should be taken when doing a bidimensional scan? > > Thanks a lot, > Alexandra> > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Tue Jun 17 11:06:01 2008 From: "Kaci Tizi_Ouzou kaci.tiziouzou#,#gmail.com" To: CCL Subject: CCL: Materials studio: Any idea about the cost? Message-Id: <-37165-080616195437-16928-zYvsLASn9misyiBgm1YzRw|*|server.ccl.net> X-Original-From: "Kaci Tizi_Ouzou" Content-Type: multipart/alternative; boundary="----=_Part_19295_10461450.1213656951361" Date: Mon, 16 Jun 2008 16:55:51 -0600 MIME-Version: 1.0 Sent to CCL by: "Kaci Tizi_Ouzou" [kaci.tiziouzou]_[gmail.com] ------=_Part_19295_10461450.1213656951361 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all, Just wondering whether anyone has any idea (roughly) about the cost of Materials Studio. Cheers Kass ------=_Part_19295_10461450.1213656951361 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all,


Just wondering whether anyone has any idea (roughly) about the cost of Materials Studio.

Cheers


Kass
------=_Part_19295_10461450.1213656951361-- From owner-chemistry@ccl.net Tue Jun 17 11:46:01 2008 From: "Babarao Ravichandar ravichandar%a%nus.edu.sg" To: CCL Subject: CCL: Materials studio: Any idea about the cost? Message-Id: <-37166-080617111840-1638-cQh0tjDwxnUX350HDx7A/w-x-server.ccl.net> X-Original-From: "Babarao Ravichandar" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C8D08D.607E704E" Date: Tue, 17 Jun 2008 23:18:20 +0800 MIME-Version: 1.0 Sent to CCL by: "Babarao Ravichandar" [ravichandar=-=nus.edu.sg] This is a multi-part message in MIME format. ------_=_NextPart_001_01C8D08D.607E704E Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Its very costly, for each module you have to buy separate license.=20 =20 Ravi=20 ________________________________ > From: owner-chemistry*_*ccl.net [mailto:owner-chemistry*_*ccl.net]=20 Sent: Tuesday, June 17, 2008 6:56 AM To: Babarao Ravichandar Subject: CCL: Materials studio: Any idea about the cost? Hi all, Just wondering whether anyone has any idea (roughly) about the cost of Materials Studio. Cheers Kass ------_=_NextPart_001_01C8D08D.607E704E Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Its very costly, for each module you have to = buy separate=20 license.
 
Ravi

From: owner-chemistry*_*ccl.net=20 [mailto:owner-chemistry*_*ccl.net]
Sent: Tuesday, June 17, 2008 = 6:56=20 AM
To: Babarao Ravichandar
Subject: CCL: Materials = studio:=20 Any idea about the cost?

Hi all,


Just wondering whether anyone has any idea = (roughly) about the cost of Materials=20 Studio.

Cheers


Kass
------_=_NextPart_001_01C8D08D.607E704E-- From owner-chemistry@ccl.net Tue Jun 17 12:16:00 2008 From: "Son Won-joon onejune.son.]~[.gmail.com" To: CCL Subject: CCL: Recommendations for MD software? Message-Id: <-37167-080616053344-9874-mhGzHu37I8MlYL5IqR5mVA]~[server.ccl.net> X-Original-From: "Son Won-joon" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 16 Jun 2008 17:27:21 +0900 MIME-Version: 1.0 Sent to CCL by: "Son Won-joon" [onejune.son],[gmail.com] Dear Don Steiger, I would like to recommend the TINKER and the DL_POLY. TINKER can be downloaded at http://dasher.wustl.edu/tinker/, DL_POLY at http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/ Both of the packages are easy to read, and also can be easily adapted. It seems that TINKER will be preferred in your case. TINKER manual also provides the list of function calls for each routine :-) On 6/16/08, Don Steiger don.steiger#gmail.com wrote: > > Sent to CCL by: "Don Steiger" [don.steiger++gmail.com] > I'm testing software for finding the local and global minima of non-linear functions. I would like to try a molecular dynamics program as one of my test cases. Can somebody recommend an appropriate package. > > The primary features that I would need in an MD package are > > 1)free and open source, > 2)comes with sample test cases, and is easy to use by the non-chemist, and > 3) is easily converted from a stand alone program to a function call that returns potential at time t0, and time t0+(delta time) > > I am looking for a bare bones package without bells and whistles - simplicity of use and modification are my primary criteria.> > > -- Son, Won-joon ,+, Comp. Mat. Res. Lab Department of Physics Ewha Womans University Seoul, South Korea From owner-chemistry@ccl.net Tue Jun 17 16:10:00 2008 From: "Peter Burger burger*chemie.uni-hamburg.de" To: CCL Subject: CCL: Materials studio: Any idea about the cost? Message-Id: <-37168-080617125757-4364-AJAakw+wBsa54VUjlc9XyA**server.ccl.net> X-Original-From: Peter Burger Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 17 Jun 2008 18:56:33 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Burger [burger*_*chemie.uni-hamburg.de] Any alternatives? Aten? Materials Explorer (Fujitsu) is quite restricted. Babarao Ravichandar ravichandar%a%nus.edu.sg schrieb: > Its very costly, for each module you have to buy separate license. > > Ravi > From: > owner-chemistry]^[ccl.net [mailto:owner-chemistry]^[ccl.net] > Sent: > Tuesday, June 17, 2008 6:56 AM > To: > Babarao Ravichandar > Subject: > CCL: Materials studio: Any idea about the cost? > Hi all, > Just wondering whether anyone has any idea (roughly) about the cost of Materials Studio. > Cheers > Kass > > -- Prof. Dr. Peter Burger Institut fuer Anorganische und Angewandte Chemie Universitaet Hamburg Martin-Luther-King-Platz 6 D-20146 Hamburg Tel.:+49 040 42838 3662 FAX 6097 email: burger-#-chemie.uni-hamburg.de http://www.chemie.uni-hamburg.de/ac/AKs/Burger From owner-chemistry@ccl.net Tue Jun 17 16:47:00 2008 From: "Peter Burger burger*|*chemie.uni-hamburg.de" To: CCL Subject: CCL:G: PESscan Message-Id: <-37169-080617101244-3860-o2DZuQcbvSpEAgwV5k6flQ,server.ccl.net> X-Original-From: Peter Burger Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 17 Jun 2008 16:11:21 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Burger [burger-#-chemie.uni-hamburg.de] Yes this is possible. The only problem that I occasionally encountered was that with the standard geometry convergence criteria the optimization got stuck at one point. Usage of opt(loose) cured that problem Regards Peter Alexandra Marques alexandra.marques-x-fc.up.pt schrieb: > Sent to CCL by: "Alexandra Marques" [alexandra.marques(_)fc.up.pt] > Hi, > > I have a question about scans in gaussian. Is it possible to do a bidimensional relaxed potential energy surface scan in Gaussian? Something likes this: > B 9741 9821 S 3 -0.50 > D 9816 9817 9818 9819 S 3 20 > > Are there any cautions that should be taken when doing a bidimensional scan? > > Thanks a lot, > Alexandra> > > > -- Prof. Dr. Peter Burger Institut fuer Anorganische und Angewandte Chemie Universitaet Hamburg Martin-Luther-King-Platz 6 D-20146 Hamburg Tel.:+49 040 42838 3662 FAX 6097 email: burger^-^chemie.uni-hamburg.de http://www.chemie.uni-hamburg.de/ac/AKs/Burger From owner-chemistry@ccl.net Tue Jun 17 22:26:00 2008 From: "gnli gnli^dicp.ac.cn" To: CCL Subject: CCL:G: failure to convergence at l502 Message-Id: <-37170-080617212706-14426-xOhILuT4mDVbU8zQKD0/gA~!~server.ccl.net> X-Original-From: "gnli" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0025_01C8D120.79A16C80" Date: Wed, 18 Jun 2008 08:51:16 +0800 MIME-Version: 1.0 Sent to CCL by: "gnli" [gnli*o*dicp.ac.cn] This is a multi-part message in MIME format. ------=_NextPart_000_0025_01C8D120.79A16C80 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit best wishes Guanna Li gnli,dicp.ac.cn _____ > From: gnli [mailto:gnli,dicp.ac.cn] Sent: Tuesday, June 17, 2008 7:10 PM To: (owner-chemistry,ccl.net) Subject: CCL:G:failure to convergence at l502 Dear CCLer, I help colleague to calculate a system that, organic small molecules chelate to Co using G03. We guess a structure initially. It always failure to convergence at L502. The input file attached as follow, please help me to find out the problem. Thank you very much! %mem=3000MB %nproc=4 #P opt freq hf/gen pseudo=read geom=connectivity Title Card Required 0 4 C 4.74525520 -3.67512720 1.64681896 O 5.10508314 -2.53544589 2.19217125 C 4.85956762 -5.18545529 1.73580983 C 4.58521757 -5.60919292 0.46470138 C 4.27249582 -4.36562042 -0.46416142 O 4.23298657 -4.30269998 -1.71604055 C 4.64216253 -7.09031581 0.12698424 C 4.97515467 -7.93564207 1.14761972 C 5.28119481 -7.36913787 2.57683373 N 4.05062182 -3.31713815 0.50165371 O 2.69433378 -3.21505697 0.57982506 H 4.43223021 -7.44969985 -0.86158082 H 5.02970811 -8.99089610 0.97112771 H 5.54497203 -8.04711255 3.36349801 H 2.34385831 -2.89349992 -0.25428833 C 5.31341686 1.66031382 -0.78512135 C 4.98786778 3.93187093 -1.40686954 C 6.56916759 1.77044156 -0.62648683 C 5.01015974 0.22804829 -0.43793402 C 6.51978706 4.14521452 -1.21018903 H 4.38053767 4.74962945 -1.71969890 C 7.10784955 0.39759476 -0.20243518 C 7.29384554 3.09703004 -0.83215327 O 3.91309793 -0.31812257 -0.16717367 N 6.15960375 -0.79342173 -0.34646311 H 6.95576183 5.10869234 -1.37357152 O 8.27856372 0.25784896 0.23375347 H 8.35076285 3.19374590 -0.68744872 O 7.00683015 -1.30547240 0.58396554 H 6.66521277 -1.12500116 1.46484117 N 4.43827012 2.76039479 -1.19014305 N 5.22156463 -6.08676647 2.83244035 Co 4.78541031 -1.70466342 0.53684476 1 2 2.0 3 1.0 10 1.0 2 33 1.0 3 4 2.0 32 1.0 4 5 1.0 7 1.0 5 6 2.0 10 1.0 6 7 8 2.0 12 1.0 8 9 1.0 13 1.0 9 14 1.0 32 2.0 10 11 1.0 33 1.0 11 15 1.0 12 13 14 15 16 18 2.0 19 1.0 31 1.0 17 20 1.0 21 1.0 31 2.0 18 22 1.0 23 1.0 19 24 2.0 25 1.0 20 23 2.0 26 1.0 21 22 27 2.0 25 1.0 23 28 1.0 24 33 1.0 25 29 1.0 33 1.0 26 27 28 29 30 1.0 30 31 32 33 C O N H 0 6-31g **** Co 0 LanL2DZ **** Co 0 LanL2DZ **** best wishes Guanna Li ------=_NextPart_000_0025_01C8D120.79A16C80 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

 <= /span>

 <= /span>

best wishes
Guanna Li
gnli,dicp.ac.cn



From: = gnli [mailto:gnli,dicp.ac.cn] =
Sent: Tuesday, June 17, = 2008 7:10 PM
To: = (owner-chemistry,ccl.net)
Subject: CCL:G:failure to convergence at l502

 

Dear = CCLer,

I help colleague to = calculate a system that, organic small molecules chelate to Co using G03. We guess a = structure initially. It always failure to convergence at L502. The input file = attached as follow, please help me to find out the = problem.

Thank you very much! =

 

%mem=3D3000MB

%nproc=3D4<= /font>

#P opt freq hf/gen = pseudo=3Dread geom=3Dconnectivity

 

Title Card = Required

 

0 = 4

 C   &nbs= p;            = ;  4.74525520   -3.67512720    = 1.64681896

 O   &nbs= p;            = ;  5.10508314   -2.53544589    = 2.19217125

 C       &nb= sp;          4.85956762   -5.18545529    = 1.73580983

 C   &nbs= p;            = ;  4.58521757   -5.60919292    = 0.46470138

 C   &nbs= p;            = ;  4.27249582   -4.36562042   = -0.46416142

 O   &nbs= p;            = ;  4.23298657   -4.30269998   = -1.71604055

 C   &nbs= p;            = ;  4.64216253   -7.09031581    = 0.12698424

 C   &nbs= p;            = ;  4.97515467   -7.93564207    = 1.14761972

 C   &nbs= p;            = ;  5.28119481   -7.36913787    = 2.57683373

 N   &nbs= p;            = ;  4.05062182   -3.31713815    = 0.50165371

 O   &nbs= p;            = ;  2.69433378   -3.21505697    = 0.57982506

 H   &nbs= p;            = ;  4.43223021   -7.44969985   = -0.86158082

 H       &nb= sp;          5.02970811   -8.99089610    = 0.97112771

 H   &nbs= p;            = ;  5.54497203   -8.04711255    = 3.36349801

 H   &nbs= p;            = ;  2.34385831   -2.89349992   = -0.25428833

 C   &nbs= p;            = ;  5.31341686    1.66031382   = -0.78512135

 C   &nbs= p;            = ;  4.98786778    3.93187093   = -1.40686954

 C   &nbs= p;            = ;  6.56916759    1.77044156   = -0.62648683

 C   &nbs= p;            = ;  5.01015974    0.22804829   = -0.43793402

 C   &nbs= p;            = ;  6.51978706    4.14521452   = -1.21018903

 H   &nbs= p;            = ;  4.38053767    4.74962945   = -1.71969890

 C   &nbs= p;            = ;  7.10784955    0.39759476   = -0.20243518

 C       &nb= sp;          7.29384554    3.09703004   = -0.83215327

 O   &nbs= p;            = ;  3.91309793   -0.31812257   = -0.16717367

 N   &nbs= p;            = ;  6.15960375   -0.79342173   = -0.34646311

 H   &nbs= p;            = ;  6.95576183    5.10869234   = -1.37357152

 O   &nbs= p;            = ;  8.27856372    0.25784896    = 0.23375347

 H   &nbs= p;            = ;  8.35076285    3.19374590   = -0.68744872

 O   &nbs= p;            = ;  7.00683015   -1.30547240    = 0.58396554

 H   &nbs= p;            = ;  6.66521277   -1.12500116    = 1.46484117

 N   &nbs= p;            = ;  4.43827012    2.76039479   = -1.19014305

 N   &nbs= p;            = ;  5.22156463   -6.08676647    = 2.83244035

 Co         &nbs= p;       4.78541031   -1.70466342    = 0.53684476

 

 1 2 2.0 3 1.0 10 = 1.0

 2 33 = 1.0

 3 4 2.0 32 = 1.0

 4 5 1.0 7 = 1.0

 5 6 2.0 10 = 1.0

 6

 7 8 2.0 12 = 1.0

 8 9 1.0 13 = 1.0

 9 14 1.0 32 = 2.0

 10 11 1.0 33 = 1.0

 11 15 = 1.0

 12

 13

 14

 15

 16 18 2.0 19 1.0 31 = 1.0

 17 20 1.0 21 1.0 31 = 2.0

 18 22 1.0 23 = 1.0

 19 24 2.0 25 = 1.0

 20 23 2.0 26 = 1.0

 21

 22 27 2.0 25 = 1.0

 23 28 = 1.0

 24 33 = 1.0

 25 29 1.0 33 = 1.0

 26

 27

 28

 29 30 = 1.0

 30

 31

 32

 33

 

C O N H = 0

6-31g

****=

Co = 0

LanL2DZ

****=

Co = 0

LanL2DZ

****=

best wishes
Guanna Li

 

 

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