From owner-chemistry@ccl.net Wed Mar 15 15:16:01 2017 From: "Nicolas Domancich syn811 . hotmail.com" To: CCL Subject: CCL: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52697-170315151510-3960-7g0sJY/SmDgupaJ2xVOi2Q-,-server.ccl.net> X-Original-From: "Nicolas Domancich" Date: Wed, 15 Mar 2017 15:15:09 -0400 Sent to CCL by: "Nicolas Domancich" [syn811() hotmail.com] Dear Kirk, Mariusz, Cory, Per-Ola and Sandhya: thank you all for your help. Now it worked correctly. Best regards, Nicols From owner-chemistry@ccl.net Wed Mar 15 16:45:01 2017 From: "ahmed amine btrfsmed()gmail.com" To: CCL Subject: CCL: optimisation job Message-Id: <-52698-170315162038-26092-biH/79e7en1uwlNl2OIuVw()server.ccl.net> X-Original-From: "ahmed amine" Date: Wed, 15 Mar 2017 16:20:36 -0400 Sent to CCL by: "ahmed amine" [btrfsmed[-]gmail.com] Hi, I am new user's, a search the best way to do optimisation for the same molecule with HF(6-31G,6-31+G,6-31G(d),6-31+G(d,p),6-311G,6-311G(d,p),6- 311+G(d,p)),b3lyp(6-31G,6-31+G,6-31G(d),6-31+G(d,p),6-311G,6-311G(d,p),6- 311+G(d,p)). in witch case i can use the out of one calculation as input for another calculation? Thank's From owner-chemistry@ccl.net Wed Mar 15 21:06:01 2017 From: "John McKelvey jmmckel ~~ gmail.com" To: CCL Subject: CCL: What site allows download of ORCA 4.0? Message-Id: <-52699-170315210221-13510-5sQap6JERZS/43tVuZfBKw-x-server.ccl.net> X-Original-From: "John McKelvey" Date: Wed, 15 Mar 2017 21:02:20 -0400 Sent to CCL by: "John McKelvey" [jmmckel*_*gmail.com] Trying to download ORCA 4.0 through the ORCA Portal presents the message that it can not be downloaded from that site, here-to-fore the default.. stating that that site is not legal for downloading ORCA... What have I missed? Many thanks! John McKelvey From owner-chemistry@ccl.net Wed Mar 15 22:10:00 2017 From: "Elise Kenny e.kenny2#,#uq.edu.au" To: CCL Subject: CCL:G: SCF Energy Significant Figures, G09 Message-Id: <-52700-170315212717-20686-QHWnDoqpkxCJLwYXj4avsg]*[server.ccl.net> X-Original-From: Elise Kenny Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_c2f72d052f9c42fd8cc025b122baad8buqexmbx4soeuqeduau_" Date: Thu, 16 Mar 2017 01:27:07 +0000 MIME-Version: 1.0 Sent to CCL by: Elise Kenny [e.kenny2~!~uq.edu.au] --_000_c2f72d052f9c42fd8cc025b122baad8buqexmbx4soeuqeduau_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear CCL Users, I have been using Gaussian09 to do high precision SCF energy convergences. I would like to know if there is a way to increase the number of significan= t figures printed in the output. For example: SCF Done: E(UB3LYP) =3D -1772.85943393 A.U. after 57 cycles Convg =3D 0.5502D-10 -V/T =3D 2.0853 This result has a convergence of 10^-10, but the energy is only printed to = eight decimal places. Can I get G09 to print more numbers or somehow scale the energy to allow fo= r 12 sig. figs. to capture the information I want? Kind Regards, Elise Kenny School of Mathematics and Physics The University of Queensland, Australia --_000_c2f72d052f9c42fd8cc025b122baad8buqexmbx4soeuqeduau_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear CCL Users,

 

I have been using Gaussian09 to do high precision SC= F energy convergences.

I would like to know if there is a way to increase t= he number of significant figures printed in the output.

 

For example:

 

SCF Done:  E(UB3LYP) =3D  -1772.85943393&n= bsp;    A.U. after   57 cycles

             Conv= g  =3D    0.5502D-10           &nbs= p; -V/T =3D  2.0853

 

This result has a convergence of 10^-10, but the ene= rgy is only printed to eight decimal places.

Can I get G09 to print more numbers or somehow scale= the energy to allow for 12 sig. figs. to capture the information I want?

 

&nbs= p;

Kind Rega= rds,

Elise Ken= ny

 

School of Mathematics and Physics

The University of Queensland, Australia

--_000_c2f72d052f9c42fd8cc025b122baad8buqexmbx4soeuqeduau_-- From owner-chemistry@ccl.net Wed Mar 15 22:45:00 2017 From: "Brian Skinn bskinn|alum.mit.edu" To: CCL Subject: CCL: What site allows download of ORCA 4.0? Message-Id: <-52701-170315223250-16702-eaQTeznx0WdaMKDErW7n+g]_[server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=f403045f8b38340c29054acfe0ba Date: Wed, 15 Mar 2017 22:32:23 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn-*-alum.mit.edu] --f403045f8b38340c29054acfe0ba Content-Type: text/plain; charset=UTF-8 John, On the innermost page in the download section for v4.0.0, with text "For legal reasons, the ORCA 4.0.0 binaries have to be downloaded from a different site," you click the green DOWNLOAD button in the lower right of the page to go to the actual download page. -Brian On Wed, Mar 15, 2017 at 9:02 PM, John McKelvey jmmckel ~~ gmail.com < owner-chemistry ~ ccl.net> wrote: > > Sent to CCL by: "John McKelvey" [jmmckel*_*gmail.com] > > Trying to download ORCA 4.0 through the ORCA Portal presents the message > that it can not be downloaded from that site, here-to-fore the default.. > stating that that site is not legal for downloading ORCA... > > What have I missed? > > Many thanks! > > John McKelvey> > > --f403045f8b38340c29054acfe0ba Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
John,

On the innermost page in the down= load section for v4.0.0, with text "For legal reasons, the ORCA 4.0.0 = binaries have to be downloaded from a different site," you click the g= reen DO= WNLOAD button in the lower right of the page to go to the actual dow= nload page.


-Brian

On Wed, Mar 15, 2017 a= t 9:02 PM, John McKelvey jmmckel ~~ gmail.com<= /a> <owner-chemistry ~ ccl.net> wrote:

Sent to CCL by: "John=C2=A0 McKelvey" [jmmckel*_*gmail.com]

Trying to download ORCA 4.0 through the ORCA Portal presents the message th= at it can not be downloaded from that site, here-to-fore the default.. stat= ing that that site is not legal for downloading ORCA...

What have I missed?

Many thanks!

John McKelvey



-=3D This is automatically added to each message by the mailing script =3D-=
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--f403045f8b38340c29054acfe0ba-- From owner-chemistry@ccl.net Wed Mar 15 23:20:01 2017 From: "Yuanhe Li liyuanhe211%a%163.com" To: CCL Subject: CCL: What site allows download of ORCA 4.0? Message-Id: <-52702-170315223845-19395-3kg3Lp2BqSr4ZpByN4Vbjg=-=server.ccl.net> X-Original-From: "Yuanhe Li" Date: Wed, 15 Mar 2017 22:38:44 -0400 Sent to CCL by: "Yuanhe Li" [liyuanhe211%%163.com] Hi, Clicking the green "DOWNLOAD" button should send you to this website: https://cec.mpg.de/orcadownload/. Fill in the form and you get the download address. -- Li Yuanhe ------------------------------------------------------------------ Sent to CCL by: "John McKelvey" [jmmckel*_*gmail.com] Trying to download ORCA 4.0 through the ORCA Portal presents the message that it can not be downloaded from that site, here-to-fore the default.. stating that that site is not legal for downloading ORCA... What have I missed? Many thanks! John McKelvey ------------------------------------------------------------------ From owner-chemistry@ccl.net Wed Mar 15 23:56:00 2017 From: "William Abarca abarca.will]^[gmail.com" To: CCL Subject: CCL: What site allows download of ORCA 4.0? Message-Id: <-52703-170315232718-16822-BvpggKL5htFVxq+xTpCobw|,|server.ccl.net> X-Original-From: William Abarca Content-Type: multipart/related; boundary=001a113d1df2055dfd054ad0a3cf Date: Wed, 15 Mar 2017 21:26:56 -0600 MIME-Version: 1.0 Sent to CCL by: William Abarca [abarca.will/a\gmail.com] --001a113d1df2055dfd054ad0a3cf Content-Type: multipart/alternative; boundary=001a113d1df2055dfa054ad0a3ce --001a113d1df2055dfa054ad0a3ce Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi John The link is just there. When you click the green download button at orcaforum it takes you to https://cec.mpg.de/orcadownload/ where you have to register to get the actual download links. Best regards [image: Inline image 1] On Wed, Mar 15, 2017 at 7:02 PM, John McKelvey jmmckel ~~ gmail.com < owner-chemistry-$-ccl.net> wrote: > > Sent to CCL by: "John McKelvey" [jmmckel*_*gmail.com] > > Trying to download ORCA 4.0 through the ORCA Portal presents the message > that it can not be downloaded from that site, here-to-fore the default.. > stating that that site is not legal for downloading ORCA... > > What have I missed? > > Many thanks! > > John McKelvey > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 *William E. Abarca Menj=C3=ADvarPhysics studentUniversidad de El Salvador* --001a113d1df2055dfa054ad0a3ce Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi John
The link is just = there. When you click the green download button at orcaforum it takes you t= o https://cec.mpg.de/orcadownl= oad/ where you have to register to get the actual download links.=C2=A0=

Best regards

3D"Inline=

On Wed, Mar 15, 2017 at 7:02 PM, John McKel= vey jmmckel ~~ gmail.com <owner-che= mistry-$-ccl.net> wrote:

Sent to CCL by: "John=C2=A0 McKelvey" [jmmckel*_*gmail.com]

Trying to download ORCA 4.0 through the ORCA Portal presents the message th= at it can not be downloaded from that site, here-to-fore the default.. stat= ing that that site is not legal for downloading ORCA...

What have I missed?

Many thanks!

John McKelvey



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY-$-ccl.n= et or use:
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--
William E. Abarca Menj=C3=ADvar
<= span style=3D"background-color:rgb(255,255,255)">Ph= ysics student
Universidad de El Sa= lvador

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