From owner-chemistry@ccl.net Tue Jun 11 02:02:00 2024
From: "N Green nicogreen6,gmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: NMR PySCF
Message-Id: <-55168-240611020036-21908-02pXOPoyPjPXnQXKLNWkMg.@.server.ccl.net>
X-Original-From: "N  Green" <nicogreen6|*|gmail.com>
Date: Tue, 11 Jun 2024 02:00:35 -0400


Sent to CCL by: "N  Green" [nicogreen6]![gmail.com]
Hello everybody,

Im starting to work with Pyscf and I am struggling replicating NMR Gaussian results.
I understand there is a difference regarding basis. 
Has someone find a way to overcome/modify them so can be use throughout a code?

Thanks! :)

Nico


From owner-chemistry@ccl.net Tue Jun 11 14:50:01 2024
From: "Carlos Silva carlos.silva:-:uvigo.es" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry on Predicting Catalytic Reactions
Message-Id: <-55169-240611054532-21757-/CNABjWP+3T+vqJhpMnUOQ##server.ccl.net>
X-Original-From: "Carlos  Silva" <carlos.silva++uvigo.es>
Date: Tue, 11 Jun 2024 05:45:29 -0400


Sent to CCL by: "Carlos  Silva" [carlos.silva!^!uvigo.es]
Dear CCLers,

It is our pleasure to invite you to contribute to a special issue we are compiling on "Computational Chemistry on Predicting Catalytic Reactions" to be published in Catalysts (ISSN 2073-4344, IF 3.9).

In this Special Issue we aim at covering a broad range of applications of 
molecular modeling to reaction catalysis which should make this collection of 
articles rather attractive to the community. For more information, please 
visit the Special Issue website at:
https://urldefense.com/v3/__https://www.mdpi.com/journal/catalysts/special_issues/T89JGPOX06__;!!D9dNQwwGXtA!X9Fr4Ddn7ArQPOD0fIK9r7rf61_tMV4rWboMVULi4EeO5pkcXfI6FWlTlga6NK9kvms5wGgBvzj65Vzy_11r9fOU_Rg$ 

Papers may be submitted from now until 30 October 2024 as papers will be 
published on an ongoing basis if accepted for publication following peer 
review.

Catalysts is fully open access. Manuscripts are peer-reviewed and a first 
decision is provided to authors approximately 14.3 days after submission. Article processing charges applies to all papers accepted after peer review. You may be entitled to a discount code if you previously reviewed for MDPI or if your institution is a participating member in MDPIs Institutional Open Access Program (IOAP).

We look forward to receiving your contributions to this issue.

Kind regards,
Carlos Silva Lpez
Marco Bandini
Ayan Datta