From owner-chemistry@ccl.net Fri Sep 8 09:11:00 2023 From: "Jonathan E Stevens stevenje|,|udmercy.edu" To: CCL Subject: CCL:G: LANL2TZf in Gaussian 16 Message-Id: <-54999-230908091008-15467-gNq1fizwfRRfdjpqm+MBpw|-|server.ccl.net> X-Original-From: "Jonathan E Stevens" Date: Fri, 8 Sep 2023 09:10:03 -0400 Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu] Hello, I have recently seen several publications in which density functional calculations are carried out in Gaussian 16 using the LANLTZf ecp/basis set, in particular for transition metals. If there is a keyword that specifies this, I cannot find out what it is in the online manual. Am I missing a keyword, or is there a site where I can find information to enter this basis manually? Many thanks, Jonathan Stevens From owner-chemistry@ccl.net Fri Sep 8 10:36:00 2023 From: "dipankar roy theodip%x%gmail.com" To: CCL Subject: CCL:G: LANL2TZf in Gaussian 16 Message-Id: <-55000-230908103450-19566-DZy7fWpUYZqWZenO6Y27Kg/a\server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary="00000000000080ce5f0604d9df3a" Date: Fri, 8 Sep 2023 08:34:11 -0600 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip * gmail.com] --00000000000080ce5f0604d9df3a Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi, This is an external basis set, not built in. You can get the basis set from basis set exchange site at https://www.basissetexchange.org/ You need to add them in your input file using GEN and ECP keywords in Gaussian16. Please check those corresponding sections in the G16 manual. Best, Dipankar ----------------------------------- Dipankar Roy *PhD* On Fri, Sep 8, 2023 at 8:01=E2=80=AFAM Jonathan E Stevens stevenje|,|udmerc= y.edu < owner-chemistry]=[ccl.net> wrote: > > Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu] > Hello, > I have recently seen several publications in which density functional > calculations are carried out in Gaussian 16 using the LANLTZf ecp/basis > set, in particular for transition metals. If there is a keyword that > specifies this, I cannot find out what it is in the online manual. > Am I missing a keyword, or is there a site where I can find information t= o > enter this basis manually? > Many thanks, > Jonathan Stevens > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --00000000000080ce5f0604d9df3a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,
This is an external basis set, not built in.
=
You can get the basis set from basis set exchange site at=C2=A0https://www.basissetexchange.org/



Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu]
Hello,
I have recently seen several publications in which density functional calcu= lations are carried out in Gaussian 16 using the LANLTZf ecp/basis set, in = particular for transition metals. If there is a keyword that specifies this= , I cannot find out what it is in the online manual.
Am I missing a keyword, or is there a site where I can find information to = enter this basis manually?
Many thanks,
Jonathan Stevens



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--00000000000080ce5f0604d9df3a-- From owner-chemistry@ccl.net Fri Sep 8 12:58:01 2023 From: "Marcel Swart marcel.swart-*-gmail.com" To: CCL Subject: CCL:G: LANL2TZf in Gaussian 16 Message-Id: <-55001-230908100421-8325-xBh2LtmD9S0Qm+iUPhM38Q^_^server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_0E4D5FC7-7C38-48D9-9FEE-634318045ABF" Date: Fri, 8 Sep 2023 16:03:11 +0200 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3731.700.6\)) Sent to CCL by: Marcel Swart [marcel.swart##gmail.com] --Apple-Mail=_0E4D5FC7-7C38-48D9-9FEE-634318045ABF Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 You can always find it here: https://www.basissetexchange.org and cite it: Citation When publishing results obtained from use of the Basis Set Exchange = software, please cite: A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular = Sciences Community. Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, = Tara D. Gibson, Theresa L. Windus. J. Chem. Inf. Model. 2019, 59(11), = 4814-4820, doi:10.1021/acs.jcim.9b00725. For citing the previous EMSL/PNNL Basis Set Exchange, please cite the = following references: The Role of Databases in Support of Computational Chemistry Calculations = Feller, D., J. Comp. Chem. 1996, 17(13), 1571-1586. Basis Set Exchange: A Community Database for Computational Sciences = Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, = V., Chase, J., Li, J., and Windus, T.L. J. Chem. Inf. Model. 2007, = 47(3), 1045-1052, doi:10.1021/ci600510j. > On 8 Sep 2023, at 15:10, Jonathan E Stevens stevenje|,|udmercy.edu = wrote: >=20 >=20 > Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu] > Hello, > I have recently seen several publications in which density functional = calculations are carried out in Gaussian 16 using the LANLTZf ecp/basis = set, in particular for transition metals. If there is a keyword that = specifies this, I cannot find out what it is in the online manual. > Am I missing a keyword, or is there a site where I can find = information to enter this basis manually? > Many thanks, > Jonathan Stevens >=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 Marcel Swart ICREA Professor at University of Girona IQCC (Univ. Girona) Campus Montilivi (Ci=C3=A8ncies) c/ M.A. Capmany, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart/a\gmail.com Disclaimer: I completely understand if you don't have time to work on this until = normal business hours. I won't be expecting an immediate response. --Apple-Mail=_0E4D5FC7-7C38-48D9-9FEE-634318045ABF Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 You can always = find it = here:
https://www.basissetexchange.org

and = cite = it:

Citation

When = publishing results obtained from use of the Basis Set Exchange software, = please cite:
A New Basis Set Exchange: An Open, Up-to-date = Resource for the Molecular Sciences Community. Benjamin P. Pritchard, = Doaa Altarawy, Brett Didier, Tara D. Gibson, Theresa L. Windus. J. Chem. = Inf. Model. 2019, 59(11), 4814-4820, = doi:10.1021/acs.jcim.9b00725.
For citing the previous = EMSL/PNNL Basis Set Exchange, please cite the following = references:
The Role of Databases in Support of Computational = Chemistry Calculations Feller, D., J. Comp. Chem. 1996, 17(13), = 1571-1586.
Basis Set Exchange: A Community Database for = Computational Sciences Schuchardt, K.L., Didier, B.T., Elsethagen, T., = Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus, T.L. J. Chem. = Inf. Model. 2007, 47(3), 1045-1052, = doi:10.1021/ci600510j.

On 8 = Sep 2023, at 15:10, Jonathan E Stevens stevenje|,|udmercy.edu = <owner-chemistry/a\ccl.net> wrote:


Sent to CCL by: = "Jonathan E Stevens" [stevenje * udmercy.edu]
Hello,
I have = recently seen several publications in which density functional = calculations are carried out in Gaussian 16 using the LANLTZf ecp/basis = set, in particular for transition metals. If there is a keyword that = specifies this, I cannot find out what it is in the online manual.
Am = I missing a keyword, or is there a site where I can find information to = enter this basis manually?
Many thanks,
Jonathan = Stevens



-=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 /a\ sign. You can also
look up the X-Original-From: line in the = mail header.
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age

E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or = use
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Before posting, check wait time at: = http://www.ccl.net
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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/




Marcel Swart
ICREA Professor at = University of Girona

IQCC (Univ. Girona)
Campus Montilivi (Ci=C3=A8ncies)
c/ M.A. = Capmany, 69
17003 Girona, Spain

www.marcelswart.eu
marcel.swart/a\gmail.com

Disclaimer:
I completely understand if you don't have time to work on this until normal business hours. I won't be expecting an immediate response.

= --Apple-Mail=_0E4D5FC7-7C38-48D9-9FEE-634318045ABF-- From owner-chemistry@ccl.net Fri Sep 8 13:33:01 2023 From: "=?iso-8859-1?Q?Rapha=EBl_Robidas?= Raphael.Robidas|USherbrooke.ca" To: CCL Subject: CCL:G: LANL2TZf in Gaussian 16 Message-Id: <-55002-230908120721-27438-MViIdhx4uG6AFGQWrhHVkw%server.ccl.net> X-Original-From: =?iso-8859-1?Q?Rapha=EBl_Robidas?= Content-Language: fr-CA Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 8 Sep 2023 16:05:10 +0000 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Rapha=EBl_Robidas?= [Raphael.Robidas|-|USherbrooke.ca] To: "Jonathan E Stevens" , "CCL List" Dear Jonathan, You can find LANL2TZ(f) along with its ECP on the basis set exchange: https://www.basissetexchange.org/ You can indeed find essentially all existing basis sets there in formats for multiple software packages. For Gaussian 16, you need to use the Gen or GenECP keywords as basis sets and add the basis set specifications at the end of the input file: https://gaussian.com/gen/ Since the process can be tedious and error prone, I created an open-source Python tool that creates input files from simpler commands. It leverages the Basis Set Exchange Python library and thus can add arbitrary basis sets easily. The repository can be found here: https://github.com/cyllab/ccinput You can also have a look at the examples to see what the final input file should look like. I hope that is helpful! Raphaël Robidas ________________________________________ De : owner-chemistry+raphael.robidas==usherbrooke.ca===ccl.net de la part de Jonathan E Stevens stevenje|,|udmercy.edu Envoyé : 8 septembre 2023 09:10 À : Raphaël Robidas Objet : CCL:G: LANL2TZf in Gaussian 16 Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu] Hello, I have recently seen several publications in which density functional calculations are carried out in Gaussian 16 using the LANLTZf ecp/basis set, in particular for transition metals. If there is a keyword that specifies this, I cannot find out what it is in the online manual. Am I missing a keyword, or is there a site where I can find information to enter this basis manually? Many thanks, Jonathan Stevenshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml/http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Sep 8 14:27:00 2023 From: "Yingbin Ge yingbin.ge!A!gmail.com" To: CCL Subject: CCL:G: LANL2TZf in Gaussian 16 Message-Id: <-55003-230908104952-25634-+vylA6+JLTkZrey/vSKEhg|server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary="000000000000c792c80604da1570" Date: Fri, 8 Sep 2023 07:49:24 -0700 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge|gmail.com] --000000000000c792c80604da1570 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi, I use manual input. Here's an example: Rh 0 S 1 1.00 2.6460000 1.0000000 S 1 1.00 1.7510000 1.0000000 S 1 1.00 0.5713000 1.0000000 S 1 1.00 0.1438000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 1 1.00 5.4400000 1.0000000 P 1 1.00 1.3290000 1.0000000 P 1 1.00 0.4845000 1.0000000 P 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0257000 1.0000000 D 2 1.00 3.6690000 0.0760059 1.4230000 0.5158852 D 1 1.00 0.5091000 1.0000000 D 1 1.00 0.1610000 1.0000000 F 1 1.00 1.3500000 1.0000000 **** C,H 0 6-311g(d,p) **** Rh 0 LANL2 On Fri, Sep 8, 2023 at 6:55=E2=80=AFAM Jonathan E Stevens stevenje|,|udmerc= y.edu < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu] > Hello, > I have recently seen several publications in which density functional > calculations are carried out in Gaussian 16 using the LANLTZf ecp/basis > set, in particular for transition metals. If there is a keyword that > specifies this, I cannot find out what it is in the online manual. > Am I missing a keyword, or is there a site where I can find information t= o > enter this basis manually? > Many thanks, > Jonathan Stevens > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000c792c80604da1570 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi, I use manual input. Here's an example:
<= div>
Rh 0
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 2= .6460000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
S =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 1.7510000 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
S =C2=A0 1 =C2=A0 1.00
=C2=A0 = =C2=A0 =C2=A0 0.5713000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0= 000000
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.1438000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
S =C2=A0 1 =C2=A0 1.0= 0
=C2=A0 =C2=A0 =C2=A0 0.0428000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A01.0000000
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 5.440= 0000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
P =C2=A0 = 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 1.3290000 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A01.0000000
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 = =C2=A0 0.4845000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000<= br>P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0869000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
P =C2=A0 1 =C2=A0 1.00
= =C2=A0 =C2=A0 =C2=A0 0.0257000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A01.0000000
D =C2=A0 2 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 3.6690000= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0760059
=C2=A0 =C2=A0= =C2=A0 1.4230000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5158852=
D =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.5091000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
D =C2=A0 1 =C2=A0 1.00
= =C2=A0 =C2=A0 =C2=A0 0.1610000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A01.0000000
F =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 1.3500000= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
****
C,H 0=
6-311g(d,p)
****

Rh 0
LANL2
=C2=A0

On Fri, Sep 8, = 2023 at 6:55=E2=80=AFAM Jonathan E Stevens stevenje|,|udmercy.edu <ow= ner-chemistry++ccl.net> wrote:

Sent to CCL by: "Jonathan E Stevens" [stevenje * udmercy.edu]
Hello,
I have recently seen several publications in which density functional calcu= lations are carried out in Gaussian 16 using the LANLTZf ecp/basis set, in = particular for transition metals. If there is a keyword that specifies this= , I cannot find out what it is in the online manual.
Am I missing a keyword, or is there a site where I can find information to = enter this basis manually?
Many thanks,
Jonathan Stevens



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