From owner-chemistry@ccl.net Sat Jul 15 06:07:00 2017 From: "Grant Hill grant.hill===sheffield.ac.uk" To: CCL Subject: CCL: Auxiliary basis for copper for F12-MP2 calculation in Turbomole Message-Id: <-52897-170715060600-5521-KTWeCEcyTYKQHmSNpsfPnA|a|server.ccl.net> X-Original-From: Grant Hill Content-Type: multipart/alternative; boundary="Apple-Mail=_9E842A51-9F82-4ADA-BEFC-67F71CD91E96" Date: Sat, 15 Jul 2017 11:05:47 +0100 Mime-Version: 1.0 (Mac OS X Mail 10.3 \(3273\)) Sent to CCL by: Grant Hill [grant.hill^^^sheffield.ac.uk] --Apple-Mail=_9E842A51-9F82-4ADA-BEFC-67F71CD91E96 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Just to add to what Kirk wrote, the auxiliary sets developed in that = paper can be downloaded (in Turbomole format) from: = http://www.grant-hill.group.shef.ac.uk/ccrepo/ = Best wishes, Grant > On 14 Jul 2017, at 15:44, Peterson, Kirk kipeters=3Dwsu.edu = wrote: >=20 >=20 > Sent to CCL by: "Peterson, Kirk" [kipeters|wsu.edu] > Dear Maria, >=20 > for orbital sets, you can use the aug-cc-pVnZ-PP (and = aug-cc-pwCVnZ-PP) sets that use a 10 electron MCDHF ECP. There are then = suitable auxiliary sets available for these. You should check out Hill, = J. G.; Peterson, K. A. Journal of Chemical Theory And Computation 2012, = 8, 518=E2=80=93526. If you want to use all-electron sets, it gets a lot = more ambiguous at this time and I=E2=80=99m not sure there are great = choices available. >=20 > best regards, >=20 > -Kirk >=20 >> On Jul 14, 2017, at 12:43 AM, Maria Dimitrova = maria.dimitrova[]helsinki.fi wrote: >>=20 >>=20 >> Sent to CCL by: "Maria Dimitrova" [maria.dimitrova++helsinki.fi] >> Hello, >>=20 >> I would like to do an F12-MP2 calculation on a molecule with copper = atoms in Turbomole, however as far as I see there is no suitable F12 = basis set for copper yet. Is there a substitute that could used or at = least tested to see if it produces meaningful results? >>=20 >> Best regards, >> Maria Dimitrova >>=20 >>=20 >>=20 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_9E842A51-9F82-4ADA-BEFC-67F71CD91E96 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Just to add to what Kirk wrote, the auxiliary = sets developed in that paper can be downloaded (in Turbomole format) = > from: http://www.grant-hill.group.shef.ac.uk/ccrepo/

Best wishes,
Grant



On 14 Jul 2017, at 15:44, = Peterson, Kirk kipeters=3Dwsu.edu <owner-chemistry:-:ccl.net> wrote:


Sent to CCL by: "Peterson, Kirk" [kipeters|wsu.edu]
Dear = Maria,

for orbital sets, you can use the = aug-cc-pVnZ-PP (and aug-cc-pwCVnZ-PP) sets that use a 10 electron MCDHF = ECP. There are then suitable auxiliary sets available for these. You = should check out Hill, J. G.; Peterson, K. A. Journal of Chemical Theory = And Computation 2012, 8, 518=E2=80=93526.  If you want to use = all-electron sets, it gets a lot more ambiguous at this time and I=E2=80=99= m not sure there are great choices available.

best regards,

-Kirk

On Jul = 14, 2017, at 12:43 AM, Maria Dimitrova maria.dimitrova[]helsinki.fi = <owner-chemistry]=3D[ccl.net> wrote:


Sent to CCL by: "Maria  Dimitrova" [maria.dimitrova++helsinki.fi]
Hello,

I would like to do an = F12-MP2 calculation on a molecule with copper atoms in Turbomole, = however as far as I see there is no suitable F12 basis set for copper = yet. Is there a substitute that could used or at least tested to see if = it produces meaningful results?

Best = regards,
Maria Dimitrova






-=3D This is automatically added to each message by the = mailing script =3D-
To recover the email address of the = author of the message, please change
the strange = characters on the top line to the :-: sign. You can also
look = up the X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY:-:ccl.net or use:
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST:-:ccl.net or use
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

=      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/<= br class=3D"">
Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If your mail bounces from CCL with 5.7.1 = error, check:
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



= --Apple-Mail=_9E842A51-9F82-4ADA-BEFC-67F71CD91E96-- From owner-chemistry@ccl.net Sat Jul 15 14:07:01 2017 From: "=?UTF-8?B?6YOt5bu65Lic?= guojiandong13__mails.ucas.edu.cn" To: CCL Subject: CCL: =?UTF-8?Q?reply:_Dr._V=C3=ADctor_Lua=C3=B1a?= Message-Id: <-52898-170713102615-28867-e6FP/TdKzc6FhV5RoqZ+Iw,+,server.ccl.net> X-Original-From: =?UTF-8?B?6YOt5bu65Lic?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 13 Jul 2017 22:26:03 +0800 (GMT+08:00) MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?6YOt5bu65Lic?= [guojiandong13##mails.ucas.edu.cn] Dear Dr. Víctor Luaña What I mean to open shell singlet is antiferromagnetic (AF) singlet or biradical whose spin multiplicity is singlet with two unpaired electrons Best regards Jiandong Guo