CCL:G: LANL2TZf in Gaussian 16

 Sent to CCL by: =?iso-8859-1?Q?Rapha=EBl_Robidas?=
 [Raphael.Robidas|-|USherbrooke.ca]
 To: "Jonathan E Stevens" <stevenje===udmercy.edu>, "CCL
 List" <chemistry===ccl.net>
 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
 <owner-chemistry+raphael.robidas==usherbrooke.ca===ccl.net> de la part de
 Jonathan E Stevens stevenje|,|udmercy.edu <owner-chemistry===ccl.net>
 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