Dear All= ,

I tried to run calculations on the transition st= ate geometry of some simple Diels Alder reactions using hybrid-DFT with 6-3= 1G(D) (and others) basis sets. I am using SPARTAN 10. All the attempts I ha= ve made has always been given me error messages e.g. maximum optimization c= ycles reached. Can you please share your experience with me in running this= kind of calculations? I will also appreciate if there is any material that= explains the steps in running such calculations. Thank you.

Lukman.

--2017425371-2049902532-1374841792=:25781-- From owner-chemistry@ccl.net Fri Jul 26 09:06:00 2013 From: "Simon Halstead joyjoyhappyjoy*o*yahoo.co.uk" To: CCL Subject: CCL: error in Diels Alder reaction TS Message-Id: <-49024-130726090248-17510-gaOP29srW/7rZgIXnEq9eQ^-^server.ccl.net> X-Original-From: Simon Halstead Content-Type: multipart/alternative; boundary="-510768873-1429125559-1374843760=:99678" Date: Fri, 26 Jul 2013 14:02:40 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Simon Halstead [joyjoyhappyjoy],[yahoo.co.uk] ---510768873-1429125559-1374843760=:99678 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable If the error is the maximum number of cycles, then just use the final struc= ture from the incomplete optimisation and start the job again. If you are c= onfident that your initial structure is a reasonable estimate of transition= state, it should reach the saddle point given enough cycles.=0A=0A=0A=0A= =0A________________________________=0A From: Olasunkanmi Lukman Olawale wal= ecomuk _ yahoo.co.uk =0ATo: "Halstead, Simon -id#4= n8-" =0ASent: Friday, July 26, 2013 8:29 PM=0A= Subject: CCL: error in Diels Alder reaction TS=0A =0A=0A=0ADear All,=0AI tr= ied to run calculations on the transition state geometry of some simple Die= ls Alder reactions using hybrid-DFT with 6-31G(D) (and others) basis sets. = I am using SPARTAN 10. All the attempts I have made has always been given m= e error messages e.g. maximum optimization cycles reached. Can you please s= hare your experience with me in running this kind of calculations? I will a= lso appreciate if there is any material that explains the steps in running = such calculations. Thank you.=0A=0A=A0Lukman.=0A=0A=0A_____________________= ___________ ---510768873-1429125559-1374843760=:99678 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

If the error is the m= aximum number of cycles, then just use the final structure from the incompl= ete optimisation and start the job again. If you are confident that your in= itial structure is a reasonable estimate of transition state, it should rea= ch the saddle point given enough cycles.

From: Olasunkanmi Lukman Olawale walecomuk _ yahoo.co.uk <owner-chem= istry|-|ccl.net>
To: = "Halstead, Simon " <joyjoyhappyjoy|-|yahoo.co.uk>
Sent: Friday, July 26, 2013 8:29 P= M
Subject: CCL: error = in Diels Alder reaction TS

Dear All,

I tried to run calculations on= the transition state geometry of some simple Diels Alder reactions using h= ybrid-DFT with 6-31G(D) (and others) basis sets. I am using SPARTAN 10. All= the attempts I have made has always been given me error messages e.g. maxi= mum optimization cycles reached. Can you please share your experience with = me in running this kind of calculations? I will also appreciate if there is= any material that explains the steps in running such calculations. Thank you.<= br>

Lukman.

---510768873-1429125559-1374843760=:99678-- From owner-chemistry@ccl.net Fri Jul 26 11:41:01 2013 From: "Richard Tia richtiagh*o*gmail.com" To: CCL Subject: CCL: error in Diels Alder reaction TS Message-Id: <-49025-130726113734-22965-Jk4LJqnQ/mUw6F1yBxONZw]~[server.ccl.net> X-Original-From: Richard Tia Content-Type: multipart/alternative; boundary=047d7bd7526e75af9d04e26beb13 Date: Fri, 26 Jul 2013 15:37:26 +0000 MIME-Version: 1.0 Sent to CCL by: Richard Tia [richtiagh:-:gmail.com] --047d7bd7526e75af9d04e26beb13 Content-Type: text/plain; charset=ISO-8859-1 Dear Lukman, If you are confident that your initial structure is a reasonable estimate of the transition state structure, then in the "options" section of the calculations step, type "GEOMETRYCYCLE = 100000" or some other reasonably big number. The "maximum optimization cycles reached" error will not appear again until after the 100000th cycle, the hope being that the optimization will be complete in under 100000 cycles. I hope this helps Kind regards. Richard Tia On Fri, Jul 26, 2013 at 1:02 PM, Simon Halstead joyjoyhappyjoy*o*yahoo.co.uk wrote: > If the error is the maximum number of cycles, then just use the final > structure from the incomplete optimisation and start the job again. If you > are confident that your initial structure is a reasonable estimate of > transition state, it should reach the saddle point given enough cycles. > > > ------------------------------ > *From:* Olasunkanmi Lukman Olawale walecomuk _ yahoo.co.uk ccl.net> > *To:* "Halstead, Simon " > *Sent:* Friday, July 26, 2013 8:29 PM > *Subject:* CCL: error in Diels Alder reaction TS > > Dear All, > I tried to run calculations on the transition state geometry of some > simple Diels Alder reactions using hybrid-DFT with 6-31G(D) (and others) > basis sets. I am using SPARTAN 10. All the attempts I have made has always > been given me error messages e.g. maximum optimization cycles reached. Can > you please share your experience with me in running this kind of > calculations? I will also appreciate if there is any material that explains > the steps in running such calculations. Thank you. > > Lukman. > ------------------------------ > ** > > > --047d7bd7526e75af9d04e26beb13 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Lukman,=A0

If you are confident that your initial= structure is a reasonable estimate of the transition state structure, then= in the "options" section of the calculations step, type "GE= OMETRYCYCLE =3D 100000" or some other reasonably big number. The "= ;maximum optimization cycles reached" error will not appear again unti= l after the 100000th cycle, the hope being that the optimization will be co= mplete in under 100000 cycles.

I hope this helps

Kind regards.

Ri= chard Tia=A0

On Fri, Jul 26, 2013 at 1:02 PM, Simon Halstead joyjoyhappyjoy*o*yahoo.co.uk <owner-chemistry[A]ccl.net>= ; wrote:

If the error is the maximum number = of cycles, then just use the final structure from the incomplete optimisati= on and start the job again. If you are confident that your initial structur= e is a reasonable estimate of transition state, it should reach the saddle = point given enough cycles.

From: Olasunkanmi Lukman Olawale walecomuk _ yahoo.co.uk <owner-chemistry##ccl.net>
To: "Halstead, Simon &= quot; <joyjoyhappyjoy##= yahoo.co.uk>
Sent: Friday, July 26, 2013 8:29 PM
Subject: CCL: error in Diel= s Alder reaction TS

Dear All,
I tried to run calculations on the transition state geomet= ry of some simple Diels Alder reactions using hybrid-DFT with 6-31G(D) (and= others) basis sets. I am using SPARTAN 10. All the attempts I have made ha= s always been given me error messages e.g. maximum optimization cycles reac= hed. Can you please share your experience with me in running this kind of c= alculations? I will also appreciate if there is any material that explains the steps in running such calculations. Thank you.<= br>
=A0
Lukman.

<= /div>

--047d7bd7526e75af9d04e26beb13-- From owner-chemistry@ccl.net Fri Jul 26 12:16:00 2013 From: "Tobias Kraemer tobias.kraemer|a|cec.mpg.de" To: CCL Subject: CCL: error in Diels Alder reaction TS Message-Id: <-49026-130726115138-27816-EBDBcjz64yYBfQ+sGABRNA[#]server.ccl.net> X-Original-From: Tobias Kraemer Content-Type: multipart/alternative; boundary="Apple-Mail=_836A5B57-565F-4D2F-AD45-CB449BBF152D" Date: Fri, 26 Jul 2013 17:51:29 +0200 MIME-Version: 1.0 (Apple Message framework v1283) Sent to CCL by: Tobias Kraemer [tobias.kraemer_._cec.mpg.de] --Apple-Mail=_836A5B57-565F-4D2F-AD45-CB449BBF152D Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Dear Lukman, I don't know what you have chosen as your starting geometry, but in my = experience it helps to actually distort the diene and dieneophil from = planarity,=20 i.e. move the substitutions / hydrogens at the double bonds in the = dienophile and diene out of their respective molecular planes.=20 You may find this blog on Computational Organic Chemistry by Steven = Bachrach useful: comporgchem.com/blog/?cat=3D23 =20 In there you can find a few TS structures and references, which may help = you to build a better guess starting geometry.=20 With this, you should be able to locate the desired TS structure more = easily. =20 Hope this helps Tobias=20 __________________________________________ Dr. Tobias Kr=E4mer Max-Planck-Institute for Chemical Energy Conversion Stiftstrasse 34-36 D-45470 M=FClheim an der Ruhr Germany | phone | +49 (0)208 306 3583 | email | tobias.kraemer,cec.mpg.de __________________________________________ --Apple-Mail=_836A5B57-565F-4D2F-AD45-CB449BBF152D Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="iso-8859-1" Dear = Lukman,

I don't know what you have = chosen as your starting geometry, but in my experience it helps to = actually distort the diene and dieneophil from = planarity,
i.e. move the substitutions / hydrogens at = the double bonds in the dienophile and diene out of their respective = molecular planes.
You may find this blog on = Computational Organic Chemistry by Steven Bachrach useful: comporgchem.com/blog/?cat=3D= 23
In there you can find a few TS structures and = references, which may help you to build a better guess starting = geometry.
With this, you should be able to locate the = desired TS structure more easily. =

Hope this = helps

Tobias

<= div apple-content-edited=3D"true">
__________________________________________

Dr. Tobias Kr=E4mer

Max-Planck-Institute for Chemical Energy = Conversion
Stiftstrasse 34D-45470 M
Germany

| = phone = | +49 (0)208 306 3583
| email | tobias.kraemer,cec.mpg.de
To: CCL Subject: CCL: Problem with Freq job Nwchem" hess_init: could not allocate g_rhs" Message-Id: <-49027-130726121725-8461-dM4iTA5dbqBcVX4wTpkeeQ|a|server.ccl.net> X-Original-From: "Van Dam, Hubertus J" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 26 Jul 2013 09:17:17 -0700 MIME-Version: 1.0 Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam^-^pnnl.gov] Hi Shilpi, The error message means simply that you have run out of memory. With 60 atoms you have 180 nuclear coordinates. For each nuclear coordinate you need to allocate a matrix (I think it is an Nbasis by Nbasis sized matrix). So if you know the number of basis functions Nbasis you can do the math yourself how big g_rhs is going to be. G_rhs is stored in a Global Array so it will be distributed across as many cores as you are using in your calculation. Nevertheless the memory setting in "memory global" (which is the amount of Global Array memory per core) needs to be large enough so that you can store an object of the size required across all cores. By-the-way g_rhs is not the only data structure of that kind, the solutions of the CPHF equations are handled in the same way. I hope this answers your question. Huub van Dam Pacific Northwest National Laboratory Tel:� 509-372-6441 -----Original Message----- > From: owner-chemistry+hubertus.vandam==pnnl.gov^ccl.net [mailto:owner-chemistry+hubertus.vandam==pnnl.gov^ccl.net] On Behalf Of SHILPI V shilpigre{=}gmail.com Sent: Thursday, July 25, 2013 11:02 PM To: Van Dam, Hubertus J Subject: CCL: Problem with Freq job Nwchem" hess_init: could not allocate g_rhs" Sent to CCL by: "SHILPI V" [shilpigre!A!gmail.com] Dear members, I have tried to run frequency job in Nwchem for a geometry with 60 atoms with Becke97-d functional at ccpVTZ level. It gave the following error ------------------------------------------------------------------------ hess_init: could not allocate g_rhs 555 ------------------------------------------------------------------------ However the frequency calculation was done for small systems like single water molecule. Please help me with this. Thank You. SHILPIhttp://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 Fri Jul 26 17:25:00 2013 From: "Igor Marques igor.dragon88\a/gmail.com" To: CCL Subject: CCL:G: Bond contributions with NBO Message-Id: <-49028-130726153747-29967-62hDGY6kIznRvaDUYM23/g.:.server.ccl.net> X-Original-From: Igor Marques Content-Type: multipart/alternative; boundary=047d7b3437e4971eae04e26f4683 Date: Fri, 26 Jul 2013 20:37:00 +0100 MIME-Version: 1.0 Sent to CCL by: Igor Marques [igor.dragon88]=[gmail.com] --047d7b3437e4971eae04e26f4683 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable dear francisco, take a look at the posts by joaquin barroso about NBO --> http://joaquinbarroso.com/category/nbo/ i believe you'll find them useful! (i know i did!) igor Igor Marques, *Researcher* MSc in Pharmaceutical Biomedicine BSc in Biomedical Sciences Molecular Modeling Group =96 University of Aveiro http://molecular-modeling.dq.ua.pt/ Mobile phone: +351 918 567 294 Phone: +351 234 370 200 Ext: 22102 Campus Universitario de Santiago Edificio III 3810-193 Aveiro Portugal On Thu, Jul 25, 2013 at 3:37 PM, Francisco Nu ez Zarur nunez|| inorg.chem.ethz.ch wrote: > > Sent to CCL by: "Francisco Nu ez Zarur" [nunez() inorg.chem.ethz.ch] > Dear CCL followers, > > I would like to know how quantify the bonding and antibonding > contributions between a metal atom > and a ligand, using NBO. Im aware that NBO program provides second order > perturbatives analysis > for the donor-acceptor contributions, however, it has been difficult to m= e > to interpret this from a > Gaussian09 NBO output file. > > I would really appreciate any help on this regard. > > Thanks in Advance > > Francisco > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --047d7b3437e4971eae04e26f4683 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
dear francisco,

take a look at= the posts by joaquin barroso about NBO --> http://joaquinbarroso.com/category/nbo/
i believe you'll find them useful! (i know i did!)

igor

=20
=20 =20 =20 =20 =20 =20 =20 =20 =20 =20 =20

Igor Marques, Researcher
MSc in Pharmaceutical Biomedicine
BSc in Biomedical Sciences

Molecular Modeling Group =96 University of Aveiro
http://molecular-modeling.dq.ua.pt/

Mobile phone= : +351 918 567 294
Phone:=A0=A0=A0=A0=A0=A0=A0 +35= 1 234 370 200=A0=A0 Ext: 22102

Campus Universitari= o de Santiago
Edificio III
3810-193 Aveiro
Portugal

On Thu, Jul 25, 2013 at 3:37 PM, Francis= co Nu ez Zarur nunez||inorg.chem.ethz= .ch <owner-chemistry:-:ccl.net> wrote:

Sent to CCL by: "Francisco =A0Nu =A0ez Zarur" [nunez() inorg.chem.ethz.ch]
Dear CCL followers,

I would like to know how quantify the bonding and antibonding contributions= between a metal atom
and a ligand, using NBO. Im aware that NBO program provides second order pe= rturbatives analysis
for the donor-acceptor contributions, however, it has been difficult to me = to interpret this from a
Gaussian09 NBO output file.

I would really appreciate any help on this regard.

Thanks in Advance

Francisco

-=3D This is automatically added to each message by the mailing script =3D-=
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