From owner-chemistry@ccl.net Sat Jul 12 13:04:00 2025 From: "Patrik Johansson patrik.johansson() chalmers.se" To: CCL Subject: CCL: The CCL goes away.... Message-Id: <-55396-250712092641-31414-kECoK04Sp81zXePs3C9oPw[*]server.ccl.net> X-Original-From: Patrik Johansson Content-Language: en-GB Content-Type: multipart/alternative; boundary="------------VSOwvLw7yBLVb05idhZyEK0d" Date: Sat, 12 Jul 2025 15:26:22 +0200 MIME-Version: 1.0 Sent to CCL by: Patrik Johansson [patrik.johansson : chalmers.se] --------------VSOwvLw7yBLVb05idhZyEK0d Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear CCLers, dear Jan, like many others I have not been so active the recent years, but again as for many others CCL meant a lot to me when starting out as a PhD student in the mid 90's - a whole world out there and a way to interact with it. From intruiging discussions to straight facts - CCL has been there at all stages of my carrier and for my own PhD students and postdocs. In fact, my very first postdoc of my own was directly initiated by him reacting to a post of mine to CCL. It changed his life and so mine as well - the collective gratitude to you Jan and to all CCLers is humongous - in so many different ways. Cheers, /Patrik ---------------------------------------------------------------------------------------------------------------------------------------- ["Perfection is achieved, not when there is nothing more to add, but when there is nothing left to take away." Antoine de Saint-Exupéry] Prof. Patrik Johansson, Department of Physics, Chalmers University of Technology, SE-41296 Göteborg, SWEDEN *VR Distinguished Professor in Next Generation Batteries 2022-2031* *Director Battery 2030+ CSA (www.battery2030.eu)* *Co-director Alistore-ERI (CNRS FR 3104,www.alistore.eu)* *Editor-in-Chief for J. Phys. Energy (https://iopscience.iop.org/journal/2515-7655)* *Executive board member of DESTINY (destiny-phd.eu)* *Chairman of the Board for AB Libergreen, Co-founder and Co-owner of Compular AB* On 09/07/2025 03:42, Jan Labanowski jasienku|a|gmail.com wrote: > Dear CCL Subscribers, > > CCL Closure > > With some melancholic feelings I need to announce that I will be > closing the CCL Mailing list, i.e., the mail sent to > chemistry-#-ccl.net will no longer distribute messages to CCL > Subscribers. It will happen within a week or two. This service is just > no longer used, that is, it is no longer needed. Yet, operating this > kind of service is a lot of work due to the overwhelming level of spam > attempts and also exploits to attack the server. On top of this, I am > getting senile, and keeping up with these developments becomes a > burden. So, at some point (a week or two) the address > chemistry-#-ccl.net and corresponding Web pages to submit messages to > the list, will no longer distribute email to subscribers. > > I will try to keep the CCL Web site running for a bit longer, so if > you need to grab something from there, you still have a month or two. > Also, since there are some unexpired position openings announcements ( > https://server.ccl.net/jobs ), I need to run this site, as it was my > commitment. I plan to do some traveling later this summer and fall, > and I will probably close the CCL Web site at this time. Leaving the > server without monitoring is becoming a very risky proposition lately. > > I would like to thank all CCL participants, for being with me. Some of > you were members of CCL Community for a long time. It makes me > believe, that at some point, it was a useful service, and it helped > Computational Chemistry to gain more popularity. > > Thank you for participating... It was a honor! > > Jan Labanowski > jasienku-#-gmail.com , ccl-#-ccl.net > --------------VSOwvLw7yBLVb05idhZyEK0d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

Dear CCLers, dear Jan,

like many others I have not been so active the recent years, but again as for many others CCL meant a lot to me when starting out as a PhD student in the mid 90's - a whole world out there and a way to interact with it.
From intruiging discussions to straight facts - CCL has been there at all stages of my carrier and for my own PhD students and postdocs.
In fact, my very first postdoc of my own was directly initiated by him reacting to a post of mine to CCL.
It changed his life and so mine as well - the collective gratitude to you Jan and to all CCLers is humongous - in so many different ways.

Cheers,
/Patrik

----------------------------------------------------------------------------------------------------------------------------------------
["Perfection is achieved, not when there is nothing more to add, but when there is nothing left to take away." Antoine de Saint-Exupéry]
Prof. Patrik Johansson, Department of Physics, Chalmers University of Technology, SE-41296 Göteborg, SWEDEN
*VR Distinguished Professor in Next Generation Batteries 2022-2031*
*Director Battery 2030+ CSA (www.battery2030.eu)* 
*Co-director Alistore-ERI (CNRS FR 3104, www.alistore.eu)* 
*Editor-in-Chief for J. Phys. Energy (https://iopscience.iop.org/journal/2515-7655)*
*Executive board member of DESTINY (destiny-phd.eu)* 
*Chairman of the Board for AB Libergreen, Co-founder and Co-owner of Compular AB*
On 09/07/2025 03:42, Jan Labanowski jasienku|a|gmail.com wrote:
Dear CCL Subscribers,

CCL Closure

With some melancholic feelings I need to announce that I will be closing the CCL Mailing list, i.e., the mail sent to chemistry-#-ccl.net will no longer distribute messages to CCL Subscribers. It will happen within a week or two. This service is just no longer used, that is, it is no longer needed. Yet, operating this kind of service is a lot of work due to the overwhelming level of spam attempts and also exploits to attack the server. On top of this, I am getting senile, and keeping up with these developments becomes a burden. So, at some point (a week or two) the address chemistry-#-ccl.net and corresponding Web pages to submit messages to the list, will no longer distribute email to subscribers.

I will try to keep the CCL Web site running for a bit longer, so if you need to grab something from there, you still have a month or two. Also, since there are some unexpired position openings announcements ( https://server.ccl.net/jobs ), I need to run this site, as it was my commitment. I plan to do some traveling later this summer and fall, and I will probably close the CCL Web site at this time. Leaving the server without monitoring is becoming a very risky proposition lately.

I would like to thank all CCL participants, for being with me. Some of you were members of CCL Community for a long time. It makes me believe, that at some point, it was a useful service, and it helped Computational Chemistry to gain more popularity.

Thank you for participating... It was a honor!

Jan Labanowski
jasienku-#-gmail.com , ccl-#-ccl.net

--------------VSOwvLw7yBLVb05idhZyEK0d-- From owner-chemistry@ccl.net Sat Jul 12 16:21:01 2025 From: "Sedsil Silver sedsil1966[A]gmail.com" To: CCL Subject: CCL: About calculation of hartree fock rothaan (HFR) energy of Neon atom Message-Id: <-55397-250712105831-8946-Izd4amwwRwsDcAZNjg84uQ[#]server.ccl.net> X-Original-From: "Sedsil Silver" Date: Sat, 12 Jul 2025 10:58:27 -0400 Sent to CCL by: "Sedsil Silver" [sedsil1966(~)gmail.com] Hi all, I want to get some information about HFR calculation of atoms. I have written a code on this subject. Now, i am checking my results with that of ENRICO CLEMENTI's 1974 paper. He calculated virial coefficient, total kinetic energy, orbital energies, total energy etc. over STOs (slater functions) with orbital exponent (screening const.) of any atom. For example, Ne atom is of closed shell. He used four orbital screening constants for 2p orbitals. How did He split these screening constants to (2 1 1),(2 1 0) and (2 1 - 1)? Could you show me how they are placed to quantum states in a table?. Secondly, these 2px,2py,2pz orbitals are degenerate. What I should pay attention in the matrix calculation of the eigenvalue equation for degenarete states. Please dont hesitate to give a detailed information. Thank you all. From owner-chemistry@ccl.net Sat Jul 12 16:56:01 2025 From: "Olalla Nieto Faza faza[#]uvigo.gal" To: CCL Subject: CCL: The CCL goes away.... Message-Id: <-55398-250712143614-24563-Y90b88wiWVuIinCfzUmfgA#,#server.ccl.net> X-Original-From: Olalla Nieto Faza Content-Language: en-US Content-Type: multipart/alternative; boundary="------------JuEehn9KdIgRmj1M0dYGV4u6" Date: Sat, 12 Jul 2025 20:35:58 +0200 MIME-Version: 1.0 Sent to CCL by: Olalla Nieto Faza [faza-#-uvigo.gal] --------------JuEehn9KdIgRmj1M0dYGV4u6 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear Jan, Although I’ve been a silent reader over the last years, I’ve been using the CCL since I started grad school in 2001, and I can’t thank you (and the list members) enough for providing this invaluable service. CCL has been an essential resource throughout my scientific career—especially in the early days. As a computational chemist in an experimental group with limited in-house expertise, I often felt stranded in those first years. Without CCL, I’m not sure I would have made it through. And I’m not just talking about the technical and philosophical discussions—it was also the sense of community that made a huge difference. I will truly miss it, and I hope we can recreate that spirit somewhere else. With deepest gratitude and best regards, Olalla On 7/9/25 3:42 AM, Jan Labanowski jasienku|a|gmail.com wrote: > Dear CCL Subscribers, > > CCL Closure > > With some melancholic feelings I need to announce that I will be > closing the CCL Mailing list, i.e., the mail sent to > chemistry-#-ccl.net will no longer distribute messages to CCL > Subscribers. It will happen within a week or two. This service is just > no longer used, that is, it is no longer needed. Yet, operating this > kind of service is a lot of work due to the overwhelming level of spam > attempts and also exploits to attack the server. On top of this, I am > getting senile, and keeping up with these developments becomes a > burden. So, at some point (a week or two) the address > chemistry-#-ccl.net and corresponding Web pages to submit messages to > the list, will no longer distribute email to subscribers. > > I will try to keep the CCL Web site running for a bit longer, so if > you need to grab something from there, you still have a month or two. > Also, since there are some unexpired position openings announcements ( > https://server.ccl.net/jobs > > ), I need to run this site, as it was my commitment. I plan to do some > traveling later this summer and fall, and I will probably close the > CCL Web site at this time. Leaving the server without monitoring is > becoming a very risky proposition lately. > > I would like to thank all CCL participants, for being with me. Some of > you were members of CCL Community for a long time. It makes me > believe, that at some point, it was a useful service, and it helped > Computational Chemistry to gain more popularity. > > Thank you for participating... It was a honor! > > Jan Labanowski > jasienku-#-gmail.com , ccl-#-ccl.net > -- Dr. Olalla Nieto Faza faza-,-uvigo.es +34 986 812 632 https://orcid.org/0000-0001-8754-1341 Dpto. de Quimica Organica Facultade de Química Universidade de Vigo Lagoas/Marcosende 36310, Vigo (Spain) --------------JuEehn9KdIgRmj1M0dYGV4u6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

Dear Jan,

Although I’ve been a silent reader over the last years, I’ve been using the CCL since I started grad school in 2001, and I can’t thank you (and the list members) enough for providing this invaluable service. CCL has been an essential resource throughout my scientific career—especially in the early days. As a computational chemist in an experimental group with limited in-house expertise, I often felt stranded in those first years. Without CCL, I’m not sure I would have made it through. And I’m not just talking about the technical and philosophical discussions—it was also the sense of community that made a huge difference.

I will truly miss it, and I hope we can recreate that spirit somewhere else.

With deepest gratitude and best regards,


Olalla



On 7/9/25 3:42 AM, Jan Labanowski jasienku|a|gmail.com wrote:
Dear CCL Subscribers,

CCL Closure

With some melancholic feelings I need to announce that I will be closing the CCL Mailing list, i.e., the mail sent to chemistry-#-ccl.net will no longer distribute messages to CCL Subscribers. It will happen within a week or two. This service is just no longer used, that is, it is no longer needed. Yet, operating this kind of service is a lot of work due to the overwhelming level of spam attempts and also exploits to attack the server. On top of this, I am getting senile, and keeping up with these developments becomes a burden. So, at some point (a week or two) the address chemistry-#-ccl.net and corresponding Web pages to submit messages to the list, will no longer distribute email to subscribers.

I will try to keep the CCL Web site running for a bit longer, so if you need to grab something from there, you still have a month or two. Also, since there are some unexpired position openings announcements ( https://server.ccl.net/jobs ), I need to run this site, as it was my commitment. I plan to do some traveling later this summer and fall, and I will probably close the CCL Web site at this time. Leaving the server without monitoring is becoming a very risky proposition lately.

I would like to thank all CCL participants, for being with me. Some of you were members of CCL Community for a long time. It makes me believe, that at some point, it was a useful service, and it helped Computational Chemistry to gain more popularity.

Thank you for participating... It was a honor!

Jan Labanowski
jasienku-#-gmail.com , ccl-#-ccl.net

-- 
Dr. Olalla Nieto Faza
faza-,-uvigo.es  +34 986 812 632
https://orcid.org/0000-0001-8754-1341
Dpto. de Quimica Organica
Facultade de Química
Universidade de Vigo
Lagoas/Marcosende 36310, Vigo (Spain)
--------------JuEehn9KdIgRmj1M0dYGV4u6--