CCL:G: LANL2TZf in Gaussian 16
- From: Marcel Swart <marcel.swart{=}gmail.com>
- Subject: CCL:G: LANL2TZf in Gaussian 16
- Date: Fri, 8 Sep 2023 16:03:11 +0200
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
>
>
>
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Marcel Swart
ICREA Professor at University of Girona
IQCC (Univ. Girona)
Campus Montilivi (Ciències)
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.