From owner-chemistry@ccl.net Fri Sep 21 06:50:01 2018 From: "fabrizio manetti fabrizio.manetti:-:unisi.it" To: CCL Subject: CCL: Problems with Molecular Conceptor Message-Id: <-53471-180921063734-32005-TEM+QCqOohK9HgpMIymT9Q(-)server.ccl.net> X-Original-From: "fabrizio manetti" Date: Fri, 21 Sep 2018 06:37:32 -0400 Sent to CCL by: "fabrizio manetti" [fabrizio.manetti*unisi.it] Dear CCLers, on April, I installed successfully Molecular Conceptor 2.7 in a Windows 10 laptot, and used it for about two months. Now, the software does not run well anymore, but neither the hardware nor the software (apart the automatic updates of windows) of the lap have been changed. Unfortunately, the referring person for this software was unable to solve my problem ("If Molecular Conceptor was working well on your system few months ago and now it is no longer working it has no connection with us. I have no idea of what happened with your PC and cannot track 24/7 your PC activities."). Since I need to use Molecular Conceptor for next (October the first) classroom lectures, I'd like to know if someone experienced similar problems. Thank you very much for your collaboration. Fabrizio Manetti fabrizio.manetti]~[unisi.it From owner-chemistry@ccl.net Fri Sep 21 14:17:00 2018 From: "Jeya Vimalan jeyavimalan2k[*]gmail.com" To: CCL Subject: CCL: Salt modelling with DFT Message-Id: <-53472-180921141539-7317-s21tyVqudIc83JyR6RYmCA---server.ccl.net> X-Original-From: Jeya Vimalan Content-Type: multipart/alternative; boundary="00000000000021e621057665a0d4" Date: Fri, 21 Sep 2018 11:15:22 -0700 MIME-Version: 1.0 Sent to CCL by: Jeya Vimalan [jeyavimalan2k:+:gmail.com] --00000000000021e621057665a0d4 Content-Type: text/plain; charset="UTF-8" Hello colleagues, I am now supposed to model a reaction where the final product is a salt formation. Until, now i thought the classical DFT is not an easy method to model salt formation, because of the ease of convergence. Secondly, as an example, if i model H-Cl bond breaking, the DFT eventually considers it as H(radical) and Cl(radical) assuming i am separating it to infinity, and not as H+ and Cl- which essentially the problem with the modelling of Salt, i think (correct me pls). 1) Can anyone point me to references, where salt modelling have been done using DFT. 2) Any specific iop's or keyowords that i have to add to describe the charged species in my system along with the standard sets of keyword. 3) A recent functional that G09 can handle accurately for the charged species. Any help is welcome. Thanks vimal --00000000000021e621057665a0d4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello colleagues,

I am now supposed to = model a reaction where the final product is a salt formation.=C2=A0

Until, now i thought the classical DFT is not an easy= method to model salt formation, because=C2=A0
of the ease of con= vergence. Secondly, as an example, if i model H-Cl bond breaking, the DFT e= ventually considers it as H(radical) and Cl(radical) assuming i am separati= ng it to infinity,=C2=A0 and not as H+ and Cl- which essentially the proble= m with the modelling of Salt, i think (correct me pls).=C2=A0
1) Can anyone point me to references, where salt modelling have= been done using DFT.=C2=A0
2) Any specific iop's or keyoword= s that i have to add to describe the charged species in my system along wit= h the standard sets of keyword.=C2=A0
3) A recent functional that= G09 can handle accurately for the charged species.=C2=A0

Any help is welcome.=C2=A0

Thanks=C2=A0
vimal
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