From owner-chemistry@ccl.net Thu Apr 25 09:57:00 2019 From: "Pierre Archirel pierre.archirel##u-psud.fr" To: CCL Subject: CCL:G: SDD basis set Message-Id: <-53713-190425095319-31662-IwfayYlrblGNboM+Qls+ag..server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 25 Apr 2019 15:53:13 +0200 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel : u-psud.fr] Dear colleagues, This is an addendum to the current discussion about the SDD basis sets: 1- this bases are small and excellent, this is my 20 year experience. 2- consequently I recommend their use for all atoms, this is very simple with sddall, but beware that they do not provide light atoms (C, N...) with d polarisation gaussians, you have to specify them with extrabasis. As an example, this is my data for a molecule with S, C, O and H atoms: #t bhandhlyp sddall extrabasis title, geometry, etc... S 0 d 1 0.55 **** O 0 d 1 1.0 **** C 0 d 1 0.8 **** Pierre Archirel, LCP bat 349, universite Paris-Sud, Orsay, France pierre.archirel...u-psud.fr - ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel%u-psud.fr ______________________________________________________________