From owner-chemistry@ccl.net Thu Jul 30 07:07:00 2009 From: "Mudit dixit dixitmuditk ~ gmail.com" To: CCL Subject: CCL: primitive unit cell from CIF file Message-Id: <-39881-090730034708-9949-WT59BJ7dlYHA+Z4ZGdYi7A[a]server.ccl.net> X-Original-From: "Mudit dixit" Date: Thu, 30 Jul 2009 03:47:04 -0400 Sent to CCL by: "Mudit dixit" [dixitmuditk++gmail.com] Hi everyone, I was wondering if there is a simple (free) utility for producing a primitive cell (not conventional) from an asymmetric cell and space group. Basically, I want to be able to easily go from a crystallographic information file to a primitive unit cell. I have material studio, but I dont know how to do it. Any help would be appreciated. Thanks, Mudit Dixit From owner-chemistry@ccl.net Thu Jul 30 12:56:00 2009 From: "Tapas Kar tapas.kar() usu.edu" To: CCL Subject: CCL: primitive unit cell from CIF file Message-Id: <-39882-090730100656-10814-Meeuiruwx+L00SgORBgwGg:-:server.ccl.net> X-Original-From: Tapas Kar Content-Language: en-US Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Thu, 30 Jul 2009 07:34:22 -0600 MIME-Version: 1.0 Sent to CCL by: Tapas Kar [tapas.kar _ usu.edu] Try ORTEP (http://www.ornl.gov/sci/ortep/ortep.html) -----Original Message----- > From: owner-chemistry+tapas.kar=3D=3Dusu.edu[#]ccl.net [mailto:owner-chemistr= y+tapas.kar=3D=3Dusu.edu[#]ccl.net] On Behalf Of Mudit dixit dixitmuditk ~ gm= ail.com Sent: Thursday, July 30, 2009 1:47 AM To: Tapas Kar Subject: CCL: primitive unit cell from CIF file Sent to CCL by: "Mudit dixit" [dixitmuditk++gmail.com] Hi everyone, I was wondering if there is a simple (free) utility for producing a primitive cell (not conventional) from an asymmetric cell and space group. Basically, I want to be able to easily go from a crystallographic information file to a primitive unit cell. I have material studio, but I d= ont know how to do it. Any help would be appreciated. Thanks, Mudit Dixit -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jul 30 14:50:01 2009 From: "Godwin Amo-kwao amokwao!A!gmail.com" To: CCL Subject: CCL:G: GAMESS: CO gradient/energy calculation error Message-Id: <-39883-090730141856-9844-+kLRHPYrfJDI8PzOibj/hg .. server.ccl.net> X-Original-From: "Godwin Amo-kwao" Date: Thu, 30 Jul 2009 14:18:52 -0400 Sent to CCL by: "Godwin Amo-kwao" [amokwao~!~gmail.com] Hi , I am new to this so pardon me if it is trivial. I am trying to do an energy/ gradient calculation for carbon Monoxide (CO) so I can get a potential plot. For some reason when the inter atomic spacing for CO is set beyond 2.0ang the total energy goes to zero and i get this error at the end of the output: A fatal error occurred on DDI Process 0. ddikick.x: application process 0 quit unexpectedly. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). Midway through the calculation this information is provided; SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BLYP ENERGY IS 0.0000000000 AFTER 30 ITERATIONS Can anyone help me with an explanation. I literally picked an example from the GAMESS manual. All i did was change the geometry of C and O. However when i do the same calculation using Gaussian, everything works fine. Thank you. Godwin From owner-chemistry@ccl.net Thu Jul 30 15:25:00 2009 From: "Gerd Neudert gneudert!^!web.de" To: CCL Subject: CCL: primitive unit cell from CIF file Message-Id: <-39884-090730130349-12231-6rBfkp2BdCzEAA8riZFAJQ^^^server.ccl.net> X-Original-From: "Gerd Neudert" Date: Thu, 30 Jul 2009 13:03:45 -0400 Sent to CCL by: "Gerd Neudert" [gneudert#web.de] Mudit dixit wrote: >Hi everyone, >I was wondering if there is a simple (free) utility for producing a >primitive cell (not conventional) from an asymmetric cell and space group. >Basically, I want to be able to easily go from a crystallographic >information file to a primitive unit cell. I have material studio, but I dont >know how to do it. >Any help would be appreciated. >Thanks, >Mudit Dixit The program fconv should do this for you. You can download it after free registration under: https://pc1664.pharmazie.uni-marburg.de:433/index.php?topic=download CIF files are supported although they are not mentioned on the site. Please contact me if you encounter any problems! From owner-chemistry@ccl.net Thu Jul 30 16:49:01 2009 From: "Marcus D. Hanwell marcus[#]cryos.org" To: CCL Subject: CCL:G: Avogadro software Message-Id: <-39885-090729200352-2603-yE/IonOS8NCeWaM0Q6MGiQ[-]server.ccl.net> X-Original-From: "Marcus D. Hanwell" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 29 Jul 2009 19:07:20 -0400 MIME-Version: 1.0 Sent to CCL by: "Marcus D. Hanwell" [marcus||cryos.org] Ekram Hossain ehossain]![indiana.edu wrote: > Sent to CCL by: "Ekram Hossain" [ehossain+*+indiana.edu] > Hi, > I am trying to use Avogadro visualization software to open .fchk file from gaussian 03. But it can not plot the orbitals, instead it keeps crashing. Is there any special keywords that I need to include in gaussian input file route section? (e.g. "IOP (6/7=3) gfinput" for molden). Thanks. > > Ekram. > I am one of the Avogadro developers. We have a mailing list, and bug tracking system if you would like to file a bug report. Avogadro is able to open Gaussian cube files, as well as formatted checkpoint files. The support for formatted checkpoint files is quite new, and I need to add support for higher order orbitals. It is possible that Avogadro is crashing due to the basis set you used, I need to extend support to f and higher order orbitals. This can crash the calculation code, I need to add additional error handling in order to catch cases where higher order orbitals are encountered that are not currently handled. Please feel free to email me a sample fchk file, and/or post to our mailing list/bug tracker. Thanks, Marcus From owner-chemistry@ccl.net Thu Jul 30 17:25:02 2009 From: "Aron Walsh aronjwalsh{=}gmail.com" To: CCL Subject: CCL: primitive unit cell from CIF file Message-Id: <-39886-090730165059-9655-MTxAZt+X4LwM6c4pQFPJpA * server.ccl.net> X-Original-From: Aron Walsh Content-Type: multipart/alternative; boundary=0016362837943c8483046ff2624c Date: Thu, 30 Jul 2009 21:45:27 +0100 MIME-Version: 1.0 Sent to CCL by: Aron Walsh [aronjwalsh]|[gmail.com] --0016362837943c8483046ff2624c Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit In the more recent versions of Materials Studio you can do this directly, i.e. switch between conventional and primitive unit cells at your leisure. It is in the Build --> Crystal menu, listed as change to primitive cell or something similar. Doing it by hand can also be fun too! Best, Aron On Thu, Jul 30, 2009 at 6:03 PM, Gerd Neudert gneudert!^!web.de < owner-chemistry*|*ccl.net> wrote: > > Sent to CCL by: "Gerd Neudert" [gneudert#web.de] > Mudit dixit wrote: > >Hi everyone, > >I was wondering if there is a simple (free) utility for producing a > >primitive cell (not conventional) from an asymmetric cell and space group. > >Basically, I want to be able to easily go from a crystallographic > >information file to a primitive unit cell. I have material studio, but I > dont >know how to do it. > >Any help would be appreciated. > >Thanks, > >Mudit Dixit > > > The program fconv should do this for you. You can download it after free > registration under: > https://pc1664.pharmazie.uni-marburg.de:433/index.php?topic=download > > CIF files are supported although they are not mentioned on the site. > Please contact me if you encounter any problems!> > > --0016362837943c8483046ff2624c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable In the more recent versions of Materials Studio you can do this directly, i= .e. switch between conventional and primitive unit cells at your leisure. I= t is in the Build --> Crystal menu, listed as change to primitive cell o= r something similar. Doing it by hand can also be fun too!

Best,
Aron

On Thu, Jul 30, 2009 at= 6:03 PM, Gerd Neudert gneudert!^!web.de <owner-chemistr= y*|*ccl.net> wrote:

Sent to CCL by: "Gerd =A0Neudert" [gneudert#web.de]
Mudit =A0dixit wrote:
>Hi everyone,
>I was wondering if there is a simple (free) utility for producing a
>primitive cell (not conventional) from an asymmetric cell and space gro= up.
>Basically, I want to be able to easily go from a crystallographic
>information file to a primitive unit cell. I have material studio, but = I dont >know how to do it.
>Any help would be appreciated.
>Thanks,
>Mudit Dixit


The program fconv should do this for you. You can download it after f= ree registration under:
https://pc1664.pharmazie.uni-marburg.de:433/index= .php?topic=3Ddownload

CIF files are supported although they are not mentioned on the site.
Please contact me if you encounter any problems!



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

--0016362837943c8483046ff2624c-- From owner-chemistry@ccl.net Thu Jul 30 23:11:01 2009 From: "aditya khandavelli ksvaditya(_)gmail.com" To: CCL Subject: CCL:G: difference between CI single and double excitations Message-Id: <-39887-090730220351-3188-VQwyohoX4zQ0rJHxivgiLQ{:}server.ccl.net> X-Original-From: aditya khandavelli Content-Type: multipart/alternative; boundary=000e0cd47b267226c3046ff52cba Date: Thu, 30 Jul 2009 20:05:10 -0400 MIME-Version: 1.0 Sent to CCL by: aditya khandavelli [ksvaditya!=!gmail.com] --000e0cd47b267226c3046ff52cba Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello, I'm new to excited state calculations. I use Gaussian'03. In Configuration Interaction method for the calculation of excited states there are two options, one is single excitations and the other is double excitations. Can anyone help in explaining me the difference between Single excitations and double excitations and where in particular single and double excitations are used... I thank you in advance for your help. Regards, Aditya Khandavelli. --000e0cd47b267226c3046ff52cba Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello,

I'm new to excited state calculations. I use Gaussian'03. In Configuration Interaction method for the calculation of excited states there are two options, one is single excitations and the other is double excitations. Can anyone help in explaining me the difference between Single excitations and double excitations and where in particular single and double excitations are used...

I thank you in advance for your help.

Regards,
Aditya Khandavelli.
--000e0cd47b267226c3046ff52cba--