From owner-chemistry@ccl.net Fri Feb 2 02:12:00 2018 From: "David Shobe shobedavid!^!gmail.com" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53154-180202021016-13356-+cTVjn++Y9EWoRNvyJjFpw++server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="f403043c67a8111dac056435670a" Date: Fri, 2 Feb 2018 01:10:08 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid:gmail.com] --f403043c67a8111dac056435670a Content-Type: text/plain; charset="UTF-8" Is there a free, stand-alone program to convert a z-matrix to cartesian coordinates? Thanks in advance, --David Shobe --f403043c67a8111dac056435670a Content-Type: text/html; charset="UTF-8"
Is there a free, stand-alone program to convert a z-matrix to cartesian coordinates?

Thanks in advance,
--David Shobe

--f403043c67a8111dac056435670a-- From owner-chemistry@ccl.net Fri Feb 2 04:08:00 2018 From: "John Keller jwkeller%a%alaska.edu" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53155-180202040714-16558-gb9EHjL0WCtMD5NZ66Sw1w-x-server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="_948D5D2B-0ADC-4ECE-BA66-D54FFA2DA221_" Date: Fri, 2 Feb 2018 00:07:05 -0900 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller~~alaska.edu] --_948D5D2B-0ADC-4ECE-BA66-D54FFA2DA221_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" WebMO: import the z-matrix structure, then export the Cartesian as XYZ. Sent from Mail for Windows 10 > From: David Shobe shobedavid!^!gmail.com Sent: Friday, February 2, 2018 12:05 AM To: Keller, John W Subject: CCL: z matrix to cartesian converter Is there a free, stand-alone program to convert a z-matrix to cartesian coo= rdinates? Thanks in advance, --David Shobe --_948D5D2B-0ADC-4ECE-BA66-D54FFA2DA221_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8"

WebMO: import the z-matrix structure= , then export the Cartesian as XYZ.

 

 

Sent f= rom Mail f= or Windows 10

 

 

 

 

= --_948D5D2B-0ADC-4ECE-BA66-D54FFA2DA221_-- From owner-chemistry@ccl.net Fri Feb 2 04:43:00 2018 From: "Grant Hill grant.hill * sheffield.ac.uk" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53156-180202041805-21931-ySvM6y6Xg74AGesxZD2Atg..server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Fri, 2 Feb 2018 09:17:56 +0000 Mime-Version: 1.0 (Mac OS X Mail 11.2 \(3445.5.20\)) Sent to CCL by: Grant Hill [grant.hill*sheffield.ac.uk] We have a python utility for doing this: https://github.com/robashaw/geomConvert The current limitation is that the Z-matrix must contain values rather than variables. Hope this helps, Grant > On 2 Feb 2018, at 07:10, David Shobe shobedavid!^!gmail.com wrote: > > Is there a free, stand-alone program to convert a z-matrix to cartesian coordinates? > > Thanks in advance, > --David Shobe > From owner-chemistry@ccl.net Fri Feb 2 05:18:01 2018 From: "Arthur Zalevsky aozalevsky#gmail.com" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53157-180202040810-16887-afQhuHSP1nqocw2ugl7Fxw**server.ccl.net> X-Original-From: Arthur Zalevsky Content-Type: multipart/alternative; boundary="001a1140ffe6c5e77f0564370c60" Date: Fri, 02 Feb 2018 09:07:53 +0000 MIME-Version: 1.0 Sent to CCL by: Arthur Zalevsky [aozalevsky/./gmail.com] --001a1140ffe6c5e77f0564370c60 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Try openbabel http://openbabel.org/docs/2.3.0/FileFormats/Overview.html Regards, Arthur =D0=BF=D1=82, 2 =D1=84=D0=B5=D0=B2=D1=80. 2018 =D0=B3. =D0=B2 11:10, David = Shobe shobedavid!^!gmail.com < owner-chemistry===ccl.net>: > Is there a free, stand-alone program to convert a z-matrix to cartesian > coordinates? > > Thanks in advance, > --David Shobe > > --001a1140ffe6c5e77f0564370c60 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Try openbabel=C2=A0http://openbabel.org/docs/2.3.0/FileFormats/= Overview.html

Regards,
Arthur=C2=A0

=D0=BF=D1=82, 2 =D1=84=D0=B5=D0=B2=D1=80. 2018 = =D0=B3. =D0=B2 11:10, David Shobe shobedavid!^!gmail.com <owner-chemist= ry===ccl.net>:
Is there a free, stand-alone program to convert a z-matrix to cartesian c= oordinates?

Thanks in advance,
--David Shobe

--001a1140ffe6c5e77f0564370c60-- From owner-chemistry@ccl.net Fri Feb 2 06:01:00 2018 From: "Marcos Verissimo Alves marcos_verissimo:-:id.uff.br" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53158-180202055651-16802-nsuolZ7DcrN+w2owa1aFnA#,#server.ccl.net> X-Original-From: Marcos Verissimo Alves Content-Type: multipart/alternative; boundary="94eb2c0cb80e6676040564389128" Date: Fri, 02 Feb 2018 10:56:33 +0000 MIME-Version: 1.0 Sent to CCL by: Marcos Verissimo Alves [marcos_verissimo : id.uff.br] --94eb2c0cb80e6676040564389128 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable What about Molden? You can compile it (Fortran!!!) or download pre-compiled binaries. On Fri, 2 Feb 2018 at 08:40 John Keller jwkeller%a%alaska.edu < owner-chemistry,ccl.net> wrote: > WebMO: import the z-matrix structure, then export the Cartesian as XYZ. > > > > > > Sent from Mail for > Windows 10 > > > > *From: *David Shobe shobedavid!^!gmail.com > *Sent: *Friday, February 2, 2018 12:05 AM > *To: *Keller, John W > *Subject: *CCL: z matrix to cartesian converter > > > > Is there a free, stand-alone program to convert a z-matrix to cartesian > coordinates? > > > > Thanks in advance, > > --David Shobe > > > > > --=20 --- Prof. Dr. Marcos Verissimo Alves Prof. Adjunto II, Curso de F=C3=ADsica Computacional Departamento de F=C3=ADsica, Instituto de Ci=C3=AAncias Exatas Universidade Federal Fluminense Volta Redonda - RJ, Brasil --94eb2c0cb80e6676040564389128 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
What about Molden? You can compile it (Fortran!!!) o= r download pre-compiled binaries.

= On Fri, 2 Feb 2018 at 08:40 John Keller jwkeller%a%alaska.edu <owner-c= hemistry,ccl.net> wrote:

WebMO: import the z-matrix str= ucture, then export the Cartesian as XYZ.

= =C2=A0

=C2=A0

Sent from Mail for Windows 10

=C2=A0

From: David Shobe shobedavid!^!gmail.com
Sent: F= riday, February 2, 2018 12:05 AM
To: Keller, John W
Subject: CCL= : z matrix to cartesian converter

=C2=A0

Is there a free, stand-alone program to convert a z-matrix to cartesia= n coordinates?

=C2=A0

Thanks in advance,

--David Shobe

=C2=A0=

=C2=A0

--
---

Prof. Dr. Marcos Veriss= imo Alves
Prof. Adjunto II, Curso de F=C3=ADsica Computacional
Depar= tamento de F=C3=ADsica, Instituto de Ci=C3=AAncias Exatas
Universidade F= ederal Fluminense
Volta Redonda - RJ, Brasil
--94eb2c0cb80e6676040564389128-- From owner-chemistry@ccl.net Fri Feb 2 06:36:00 2018 From: "Andrew Rosen rosen-.-u.northwestern.edu" To: CCL Subject: CCL:G: z matrix to cartesian converter Message-Id: <-53159-180202062505-9390-Nd2edlBP1n3X3QyUKPqU4g[]server.ccl.net> X-Original-From: Andrew Rosen Content-Type: multipart/alternative; boundary="001a1144fe584fd2c5056438f63b" Date: Fri, 02 Feb 2018 11:24:46 +0000 MIME-Version: 1.0 Sent to CCL by: Andrew Rosen [rosen]^[u.northwestern.edu] --001a1144fe584fd2c5056438f63b Content-Type: text/plain; charset="UTF-8" Perhaps try Open Babel (https://openbabel.org/wiki/Gaussian_Z-matrix_Input) or Chemcraft (http://www.chemcraftprog.com/help/zmated.html) On Fri, Feb 2, 2018, 5:22 AM Grant Hill grant.hill * sheffield.ac.uk < owner-chemistry%a%ccl.net> wrote: > > Sent to CCL by: Grant Hill [grant.hill*sheffield.ac.uk] > We have a python utility for doing this: > https://github.com/robashaw/geomConvert > > The current limitation is that the Z-matrix must contain values rather > than variables. > > Hope this helps, > Grant > > > > > On 2 Feb 2018, at 07:10, David Shobe shobedavid!^!gmail.com > wrote: > > > > Is there a free, stand-alone program to convert a z-matrix to cartesian > coordinates? > > > > Thanks in advance, > > --David Shobe> > > --001a1144fe584fd2c5056438f63b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Perhaps try Open Babel (https://openbabel.org/wiki/Gaussian_Z-matrix_Input) or Chem= craft (http://www= .chemcraftprog.com/help/zmated.html)

=
On Fri, Feb 2, 2018, 5:22 AM Grant Hill grant.hill * sheffield.ac.uk <owner-chemistry%a%ccl.net> wrote:

Sent to CCL by: Grant Hill [grant.hill*sheffield.ac.uk]
We have a python utility for doing this: https://github.com/r= obashaw/geomConvert

The current limitation is that the Z-matrix must contain values rather than= variables.

Hope this helps,
Grant



> On 2 Feb 2018, at 07:10, David Shobe shobedavid!^!gmail.com <owner-chemi= stry#ccl.ne= t> wrote:
>
> Is there a free, stand-alone program to convert a z-matrix to cartesia= n coordinates?
>
> Thanks in advance,
> --David Shobe
>



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--001a1144fe584fd2c5056438f63b-- From owner-chemistry@ccl.net Fri Feb 2 07:31:00 2018 From: "Abrash, Samuel sabrash*|*richmond.edu" To: CCL Subject: CCL:G: z matrix to cartesian converter Message-Id: <-53160-180202073016-30347-dhAt6IgAI0wdF+GEnmc81Q(!)server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_8DD4B7A5C9F84DF9B98B6FC0A39A4D7Brichmondedu_" Date: Fri, 2 Feb 2018 12:30:08 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash++richmond.edu] --_000_8DD4B7A5C9F84DF9B98B6FC0A39A4D7Brichmondedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable You can import your z-matrix into Argus Lab and using the calculation mode = set to Gaussian, it will convert to input to Cartesian coordinates. I beli= eve WebMO will also work. It's not their primary purpose, but they will do what you want. Sent from my iPhone On Feb 2, 2018, at 6:35 AM, Arthur Zalevsky aozalevsky#gmail.com > wrote: Try openbabel http://openbabel.org/docs/2.3.0/FileFormats/Overview.html Regards, Arthur ??, 2 ????. 2018 ?. ? 11:10, David Shobe shobedavid!^!gmail.com >: Is there a free, stand-alone program to convert a z-matrix to cartesian coo= rdinates? Thanks in advance, --David Shobe --_000_8DD4B7A5C9F84DF9B98B6FC0A39A4D7Brichmondedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
You can import your z-matrix into Argus Lab and using the calculation = mode set to Gaussian, it will convert to input to Cartesian coordinates. &n= bsp;I believe WebMO will also work.

It's not their primary purpose, but they wil= l do what you want.

Sent from my iPhone

On Feb 2, 2018, at 6:35 AM, Arthur Zalevsky aozalevsky#gmail.com <owner= -chemistry-x-ccl.net> wrote:


пт, 2 февр. 2018 k= 5;. в 11:10, David Shobe shobedavid!^!gm= ail.com <owner-chemistr= y]|[ccl.net>:
Is there a free, stand-alone program to convert a z-matrix= to cartesian coordinates?

Thanks in advance,
--David Shobe

--_000_8DD4B7A5C9F84DF9B98B6FC0A39A4D7Brichmondedu_-- From owner-chemistry@ccl.net Fri Feb 2 12:53:00 2018 From: "James Robinson jameschums_-_yahoo.com" To: CCL Subject: CCL: Z-matrix conversion Message-Id: <-53161-180202125125-3022-P70CJMTPHpGFGHWyBX1Ccw()server.ccl.net> X-Original-From: "James Robinson" Date: Fri, 2 Feb 2018 12:51:24 -0500 Sent to CCL by: "James Robinson" [jameschums. ~ .yahoo.com] I have on occasion used Molden. OpenBabel will also produce a z-matrix. Regards, JJRobinson From owner-chemistry@ccl.net Fri Feb 2 13:27:01 2018 From: "=?UTF-8?Q?=C5=81ukasz_Mentel?= lmmentel(_)gmail.com" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53162-180202032806-10403-ggSUbLwqKNnxTUQE7yTpPQ..server.ccl.net> X-Original-From: =?UTF-8?Q?=C5=81ukasz_Mentel?= Content-Type: multipart/alternative; boundary="001a11489a2c7b0d3d0564367d4f" Date: Fri, 2 Feb 2018 09:27:59 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?=C5=81ukasz_Mentel?= [lmmentel_+_gmail.com] --001a11489a2c7b0d3d0564367d4f Content-Type: text/plain; charset="UTF-8" Have you looked at chemcoord: http://chemcoord.readthedocs.io/en/v2.0.4/ Best, Lukasz 2018-02-02 8:10 GMT+01:00 David Shobe shobedavid!^!gmail.com < owner-chemistry:-:ccl.net>: > Is there a free, stand-alone program to convert a z-matrix to cartesian > coordinates? > > Thanks in advance, > --David Shobe > > --001a11489a2c7b0d3d0564367d4f Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Have you looked at chemcoord:=C2=A0http://chemcoord.readthedocs.io/en= /v2.0.4/

Best,
Lukasz

2018-02-02 8:10 GMT+= 01:00 David Shobe shobedavid!^!gmail.com <= span dir=3D"ltr"><owner-chemistry:-:ccl.net>:
Is there a free, stand-alone program to convert a z-= matrix to cartesian coordinates?

Thanks in advance,
--David Shobe


--001a11489a2c7b0d3d0564367d4f-- From owner-chemistry@ccl.net Fri Feb 2 14:02:01 2018 From: "Anja Muzdalo muzdalo###gmail.com" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53163-180202033016-11160-7es7j06aK/6xlSNqrj/dug(!)server.ccl.net> X-Original-From: Anja Muzdalo Content-Type: multipart/alternative; boundary="001a1144e16e4c6086056436855a" Date: Fri, 2 Feb 2018 09:30:10 +0100 MIME-Version: 1.0 Sent to CCL by: Anja Muzdalo [muzdalo*o*gmail.com] --001a1144e16e4c6086056436855a Content-Type: text/plain; charset="UTF-8" hi David, you can use Babel to convert between formats: http://openbabel.org/wiki/Category:Installation. regards, Anja --001a1144e16e4c6086056436855a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
hi David,

you= can use Babel to convert between formats:

regards,
Anja
--001a1144e16e4c6086056436855a-- From owner-chemistry@ccl.net Fri Feb 2 14:37:01 2018 From: "=?UTF-8?Q?Jaime_Rodr=C3=ADguez=2DGuerra?= jaime.rodriguezguerra:-:uab.cat" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53164-180202034845-13888-pRwAjWNNl5l41yIafhmXqQ.:.server.ccl.net> X-Original-From: =?UTF-8?Q?Jaime_Rodr=C3=ADguez=2DGuerra?= Content-Type: multipart/alternative; boundary="089e0822c8cc80cb73056436c648" Date: Fri, 2 Feb 2018 09:48:04 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Jaime_Rodr=C3=ADguez=2DGuerra?= [jaime.rodriguezguerra_+_uab.cat] --089e0822c8cc80cb73056436c648 Content-Type: text/plain; charset="UTF-8" Hi David, a quick search on Google reported some useful links: - A standalone Python script can be found here https://github.com/jevandezande/zmatrix. This repository includes the core file "converter.py" and a dummy example "run.py" - An online tool to deal with less than 25 atoms is available here https://www.shodor.org/chemviz/zmatrices/babel.html Make sure to check the answers here ( https://chemistry.stackexchange.com/questions/55702/internal-z-matrix-to-cartesian-coordinates-conversion) for additional resources. Cheers, Jaime. 2018-02-02 8:10 GMT+01:00 David Shobe shobedavid!^!gmail.com < owner-chemistry{}ccl.net>: > Is there a free, stand-alone program to convert a z-matrix to cartesian > coordinates? > > Thanks in advance, > --David Shobe > > --089e0822c8cc80cb73056436c648 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi David,

a qui= ck search on Google reported some useful links:

- A standalone= Python script can be found here https://github.com/jevandezande/zmatrix. This repository incl= udes the core file "converter.py" and a dummy example "run.p= y"
- An online tool to deal with less than 25 atoms is availa= ble here ht= tps://www.shodor.org/chemviz/zmatrices/babel.html

Make sur= e to check the answers here (htt= ps://chemistry.stackexchange.com/questions/55702/internal-z-matrix-to-carte= sian-coordinates-conversion) for additional resources.

Che= ers,
Jaime.

2018-02-02 8:10 GMT+01:00 David Shobe shobedavid!^!gmail.com <owner-chemistry{}ccl.net>:
Is there a free, st= and-alone program to convert a z-matrix to cartesian coordinates?

<= /div>
Thanks in advance,
--David Shobe


--089e0822c8cc80cb73056436c648-- From owner-chemistry@ccl.net Fri Feb 2 15:12:01 2018 From: "David Young zqmuser~!~gmail.com" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53165-180202070324-10900-m8lXXb/GjNTeJzAkirBL3w::server.ccl.net> X-Original-From: David Young Content-Type: multipart/alternative; boundary="001a1143a45c7f0dc60564397fee" Date: Fri, 2 Feb 2018 06:03:18 -0600 MIME-Version: 1.0 Sent to CCL by: David Young [zqmuser-$-gmail.com] --001a1143a45c7f0dc60564397fee Content-Type: text/plain; charset="UTF-8" David, Try OpenBabel http://openbabel.org/wiki/Main_Page Dave Young Question everything - Ancient Buddhist saying On Fri, Feb 2, 2018 at 1:10 AM, David Shobe shobedavid!^!gmail.com < owner-chemistry^ccl.net> wrote: > Is there a free, stand-alone program to convert a z-matrix to cartesian > coordinates? > > Thanks in advance, > --David Shobe > > --001a1143a45c7f0dc60564397fee Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
David,

Try OpenBabel


=
Dave= Young

Question everything - Ancient Buddhist saying


On Fri, Feb 2, 2018 at 1:10 AM, David Shobe = shobedavid!^!gmail.com &= lt;owner-chemi= stry^ccl.net> wrote:
Is there a free, stand-alone program to convert a z-matrix to ca= rtesian coordinates?

Thanks in advance,
--Davi= d Shobe


--001a1143a45c7f0dc60564397fee-- From owner-chemistry@ccl.net Fri Feb 2 16:41:00 2018 From: "dipankar roy theodip~!~gmail.com" To: CCL Subject: CCL: z matrix to cartesian converter Message-Id: <-53166-180202161934-9859-Yp7mPP8U8IlyEYCMy/ithQ~~server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary="001a114010ee7350ce056441449b" Date: Fri, 2 Feb 2018 14:19:27 -0700 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip]^[gmail.com] --001a114010ee7350ce056441449b Content-Type: text/plain; charset="UTF-8" Hi, You can use molden to read the file using GUI and save it in a bunch of formats including xyz cartesian. http://www.cmbi.ru.nl/molden/ best, Dipankar ----------------------------------- Dipankar Roy *PhD* On Fri, Feb 2, 2018 at 1:30 AM, Anja Muzdalo muzdalo###gmail.com < owner-chemistry * ccl.net> wrote: > hi David, > > you can use Babel to convert between formats: > http://openbabel.org/wiki/Category:Installation. > > regards, > Anja > --001a114010ee7350ce056441449b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,
You can use molden to read the= file using GUI and save it in a bunch of formats including xyz cartesian.<= br>
http://www.cmbi.ru.nl/mold= en/


best,
Dipankar

----------------------------------= -
Dipankar Roy =C2=A0 =C2=A0PhD


On Fri, Feb 2, 2018 at 1:30 AM, Anja Muzdalo= muzdalo###gmail.com <= ;owner-chemist= ry * ccl.net> wrote:
hi David,

you can use= Babel to convert between formats:

regards,
A= nja

--001a114010ee7350ce056441449b--