From owner-chemistry@ccl.net Mon Dec 22 17:46:00 2025 From: "Jan Labanowski jasienku!=!gmail.com" To: CCL Subject: CCL: About QCPE Message-Id: <-55437-251222174423-20318-Atp5ljKpolgqUJ5qHBDS3w!=!server.ccl.net> X-Original-From: Jan Labanowski Content-Type: multipart/alternative; boundary="0000000000009b2bac0646922a9e" Date: Mon, 22 Dec 2025 17:44:03 -0500 MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [jasienku[A]gmail.com] --0000000000009b2bac0646922a9e Content-Type: text/plain; charset="UTF-8" There was a recent discussion about QCPE. QCPE was closed more than 20 years ago. IT DOES NOT EXIST!!! I have no relation to QCPE!!! However, there was a recent discussion about some old QCPE software packages. I restored the link to obsolete QCPE information at: https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/index.shtml You can browse the catalog of QCPE programs at https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/catalog.html.shtml WARNING!!! I plan to close the CCL Mailing List at the end of 2025, that is in a few days. So this is one of the last messages that you see, However, the CCL Web portal will be on-line until my www.ccl.net computer dies or gets hacked or I decide to disconnect it for whatever reason. Since I do not actively maintain this web server, it can die any moment. Note that you can purchase the CCL portal content for $250 at https://server.ccl.net/cgi-bin/ccl/buy_dvd but it can only be done when the web site is still working. All the best for Holidays and in 2026!!! Jan Labanowski jasienku_+_gmail.com --0000000000009b2bac0646922a9e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
There was a recent discussion about QCPE.=C2=A0 QCPE was closed more than 20 years ago. IT DOES NOT EXIST!!!=C2=A0
I ha= ve no relation to QCPE!!!
However, there was a recent discussion about = some old QCPE software packages.
I restored the link to obsolete = QCPE information at:
https://www.ccl.net/pub/chem= istry/html_pages/old/qcpe/QCPE_removed/index.shtml

=
You can browse the catalog of QCPE programs at
https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_remove= d/catalog.html.shtml
WARNING!!!=C2=A0
I plan to clo= se the CCL Mailing List at the end of 2025, that is in a few days.
So this is one of the last messages that you see, However, the CCL Web po= rtal will be on-line until my www.ccl.net computer dies or gets hacked or I decide to disconnect it for=C2=A0whatev= er=C2=A0reason. Since I do not actively maintain this web server, it can di= e any moment. Note that you can purchase the CCL portal content for $250 at=
https://s= erver.ccl.net/cgi-bin/ccl/buy_dvd
but it can only be done whe= n the web site is still working.

All the best for = Holidays and in 2026!!!

Jan Labanowski
<= /div>
jasienku_+_gmail.com

--0000000000009b2bac0646922a9e-- From owner-chemistry@ccl.net Mon Dec 22 19:11:01 2025 From: "Joseph Leonard jleonard42|-|gmail.com" To: CCL Subject: CCL: About QCPE Message-Id: <-55438-251222190707-25509-zHMWidb8ZgMdLASiMB3IxQ|,|server.ccl.net> X-Original-From: Joseph Leonard Content-Type: multipart/alternative; boundary="00000000000093024d0646935278" Date: Mon, 22 Dec 2025 19:06:48 -0500 MIME-Version: 1.0 Sent to CCL by: Joseph Leonard [jleonard42(-)gmail.com] --00000000000093024d0646935278 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Jan, thanks for decades of great work for us all. Hopefully, some of our younger readers step forward to keep this resource working in some fashion, Joe On Mon, Dec 22, 2025 at 6:59=E2=80=AFPM Jan Labanowski jasienku!=3D!gmail.c= om < owner-chemistry ~ ccl.net> wrote: > There was a recent discussion about QCPE. QCPE was closed more than 20 > years ago. IT DOES NOT EXIST!!! > I have no relation to QCPE!!! > However, there was a recent discussion about some old QCPE software > packages. > I restored the link to obsolete QCPE information at: > > https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/index.= shtml > > You can browse the catalog of QCPE programs at > > https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/catalo= g.html.shtml > WARNING!!! > I plan to close the CCL Mailing List at the end of 2025, that is in a few > days. > So this is one of the last messages that you see, However, the CCL Web > portal will be on-line until my www.ccl.net computer dies or gets hacked > or I decide to disconnect it for whatever reason. Since I do not actively > maintain this web server, it can die any moment. Note that you can purcha= se > the CCL portal content for $250 at > https://server.ccl.net/cgi-bin/ccl/buy_dvd > but it can only be done when the web site is still working. > > All the best for Holidays and in 2026!!! > > Jan Labanowski > jasienku]_[gmail.com > > --00000000000093024d0646935278 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Jan, thanks for decades of great work for us all.=C2=A0 H= opefully, some of our younger readers step forward to keep this resource wo= rking in some fashion,

J= oe

On Mon, Dec 22, 2025 at 6:59=E2=80=AFPM Jan L= abanowski jasienku!=3D!gmail.com <owner-chemistry ~ ccl.net> wrote= :
There was a rece= nt discussion about QCPE.=C2=A0 QCPE was closed more than 20 years ago. IT DOES NOT EXIST!!!=C2=A0
I ha= ve no relation to QCPE!!!
However, there was a recent discussion about = some old QCPE software packages.
I restored the link to obsolete = QCPE information at:
https://ww= w.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/index.shtml

You can browse the catalog of QCPE programs at
=
WARN= ING!!!=C2=A0
I plan to close the CCL Mailing List at the end of 2= 025, that is in a few days.
So this is one of the last messages t= hat you see, However, the CCL Web portal will be on-line until my www.ccl.net computer dies or = gets hacked or I decide to disconnect it for=C2=A0whatever=C2=A0reason. Sin= ce I do not actively maintain this web server, it can die any moment. Note = that you can purchase the CCL portal content for $250 at
but it can only be done whe= n the web site is still working.

All the best for = Holidays and in 2026!!!

Jan Labanowski
=
--00000000000093024d0646935278-- From owner-chemistry@ccl.net Mon Dec 22 22:28:00 2025 From: "Anna Krylov anna.i.krylov ~ gmail.com" To: CCL Subject: CCL: Q-Chem 6.4 Is Now Available! And good bye to CCL... Message-Id: <-55439-251222203519-5180-2mc8YTLnzuR+0tLX9zU9dA .. server.ccl.net> X-Original-From: Anna Krylov Content-Type: multipart/alternative; boundary="000000000000e790370646948dce" Date: Mon, 22 Dec 2025 17:34:58 -0800 MIME-Version: 1.0 Sent to CCL by: Anna Krylov [anna.i.krylov(-)gmail.com] --000000000000e790370646948dce Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Colleagues, As one of the last emails to the list, I would like to share news about the most recent release of Q-Chem software (v. 6.4), which includes several nice features as well as performance and usability improvements. See below for the announcement. And I would like to use this opportunity to thank Jan for his tremendous service to the community. And happy holidays to everyone! Anna. ------------------------------ *From:* Q-Chem Announcement *Sent:* Monday, December 8, 2025 1:53 PM *To:* Anna Krylov *Subject:* Q-Chem 6.4 Is Now Available! Q-Chem 6. 4 is here! Learn about our latest features, including CVS-XCIS, a new DeltaSCF driver, MR-SF-DFT, and more! Introducing Q-Chem 6. 4!=EF=BB=BF= =EF=BB=BFQ-Chem is pleased to introduce our latest release, Q-Chem 6. 4! Upgrade today and enjoy improved performance Q-Chem 6.4 is here! Learn about our latest features, including CVS-XCIS, a new DeltaSCF driver, MR-SF-DFT, and more! *Introducing Q-Chem 6.4!**=EF=BB=BF* =EF=BB=BFQ-Chem is pleased to introduce our latest release, Q-Chem 6.4! Upgrade today and enjoy improved performance and usability, as well as new tools for studying chemistry and spectroscopy. Deploy large-scale calculations and workflows, get accurate results faster, and extend the scope of your research to exciting new research questions. New features in the Q-Chem 6.4 release include: - *Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCIS* for calculating accurate core-level spectra of open-shell systems (Avik Ojha= , John Herbert) - *New =CE=94SCF Driver* provides a streamlined, simple interface for ru= nning =CE=94SCF calculations and useful tools for analysis of results (Juanes = Arias Martinez) - *Mixed-reference SF-DFT (MR-SF-DFT*) energies provide improved accuracy and solve the spin-contamination problem in the original SF-TD-= DFT (Arnab Chakraborty, Zheng Pei, Yihan Shao, Anna Krylov) - *Iterative CC-in-DFT embedding* provides accurate prediction of properties at reduced cost (Anthuan Ferino P=C3=A9rez, Thomas Jagau) - *Faster CC/EOM-CC energy and gradient calculations* via a two-step Cholesky decomposition (Tingting Zhao, Anna Krylov) - *Stochastic RI-CC2 analytical gradients and derivative coupling* enables CC2 excited state calculations on much larger systems (Chongxiao Zhao, Wenjie Dou, Chenyang Li, Joonho Lee, Qi Ou) - *PBEh-3c and HF-3c seminumerical analytic frequency* provides good accuracy and scaling (similar to analytic Hessians); HF-3c is particular= ly good for efficient geometry optimizations (Avik Ojha, John Herbert) ...and much more! Click here to learn more about our highlighted features (including publications and preprints from developers), or review the full changelog here for a full list of new features, bugfixes, and improvements. Want to give Q-Chem 6.4 a test run? Customers that wish to take advantage of our free two-month, full-featured trial license can request a free demo here . Highlighted Features & Publications HOME=EF=BB=BF BRIANQC - GPU COMPUTING WITH Q-CHEM=EF=BB=BF REQUEST A Q-CHEM DEMO LICENSE VIEW OUR WEBINAR SERIES Q-CHEM TEACHING RESOURCES [image: Q-Chem on Facebook] [image: Q-Chem on Twitter] [image: Q-Chem on LinkedIn] [image: Q-Chem Webinars on YouTube] [image: info^_^q-chem.com] FOLLOW US *Questions?* Contact us today info^_^q-chem.com This message was sent from Q-Chem Announcement to krylov^_^usc.edu. It was sent from: announce^_^q-chem.com, Q-Chem, 6601 Owens Drive, Suite 240, Pleasanton, CA 94588. You can modify/update your subscription via the link below. [image: q-chem.com] Manage Your Subscription --000000000000e790370646948dce Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Colleague= s,

As one of the last emails to the l= ist, I would like to share news about the most recent release of Q-Chem sof= tware (v. 6.4), which includes=C2=A0several nice features as well as perfor= mance=C2=A0and usability improvements.=C2=A0 See below for the announcement= .=C2=A0

And I would like to use this = opportunity to thank Jan for his tremendous service to the community.=C2=A0=

An= d happy holidays to everyone!=C2=A0

Anna.
From:= Q-Chem Announcement <announce^_^q-chem.com>
Sent: Monday, December 8, 2025 1:53 PM
To: Anna Krylov <krylov^_^usc.edu>
Subject: Q-Chem 6.4 Is Now Available!
=C2=A0
Q-Chem 6.=E2=80=8A4 is here! Learn about our latest features, including CVS= -XCIS, a new DeltaSCF driver, MR-SF-DFT, and more! Introducing Q-Chem 6.=E2= =80=8A4!=EF=BB=BF =EF=BB=BFQ-Chem is pleased to introduce our latest releas= e, Q-Chem 6.=E2=80=8A4! Upgrade today and enjoy improved performance
Q-Chem 6.4 is here! Learn about our latest feat= ures, including CVS-XCIS, a new DeltaSCF driver, MR-SF-DFT, and more!=C2=A0=
3D""

Introducing Q-Chem 6.4!=EF=BB=BF


=EF=BB=BFQ-Chem is pleased = to introduce our latest release, Q-Chem 6.4!

Upgrade today and enjoy imp= roved performance and usability, as well as new tools for studying chemistr= y and spectroscopy. Deploy large-scale calculations and workflows, get accurate results faster, and extend the scope of your r= esearch to exciting new research questions.

New features in the Q-Chem = 6.4 release include:

  • for= calculating accurate core-level spectra of open-shell systems (Avik Ojha, John Herbert)
  • New =CE=94SCF Dr= iver provides a streamlined, simple interface for running =CE=94SCF ca= lculations and useful tools for analysis of results (Juanes Arias Martinez)
  • Mixed-reference SF-DFT (MR= -SF-DFT) energies provide improved accuracy and solve the spin-contami= nation problem in the original SF-TD-DFT (Arnab Chakraborty, Zheng Pei, Yihan Shao, Anna Kry= lov)
  • Iterative CC-in-DFT embedding provides accurate pred= iction of properties at reduced cost (Anthuan Ferino P=C3=A9rez, Thomas Jagau)
  • Faster CC/EOM-CC energy and gradient calculatio= ns via a two-step Cholesky decomposition (Tingting Zhao, Anna Krylov)
  • Stochastic RI-CC2 analytical= gradients and derivative coupling enables CC2 excited state calculati= ons on much larger systems (Chongxiao Zhao, Wenjie Dou, Chenyang Li, Joonho Lee, Qi Ou)
  • PBEh-3c and HF-3c seminumerical analytic frequency provides = good accuracy and scaling (similar to analytic Hessians); HF-3c is particularly good for efficient geometry optimizations (Avik Ojha= , John Herbert)

...and much more! Click here to learn more about our highlighted features (including publicat= ions and preprints from developers), or review the full changelog here for a full list of new features, bugfixes, an= d improvements.

Want to give Q-Chem 6.4 a t= est run? Customers that wish to take advantage of our free two-month, full-= featured trial license can request a free demo here.
=C2=A0
=C2=A0

BRIANQC - GPU COMPUTING WITH Q-CHEM=EF=BB=BF
=C2=A0
=C2=A0
=C2=A0
=C2=A0

FOLLOW US

Questions? Contact us today info^_^q-chem.com

<= br>
This message was sent from Q-Chem Announcement = to krylov^_^usc.edu. = It was sent from: = announce^_^q-chem.com, Q-Chem, 6601 Owens Drive, Suite 240, Pleasanton, C= A 94588. You can modify/update your subscription via the link below.

--000000000000e790370646948dce-- From owner-chemistry@ccl.net Mon Dec 22 23:03:00 2025 From: "Brian Skinn brian.skinn-#-gmail.com" To: CCL Subject: CCL: About QCPE Message-Id: <-55440-251222205429-9611-fP2ARbDalyuVwuscDc1M5Q]![server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary="000000000000725c3e064694d2b2" Date: Mon, 22 Dec 2025 20:54:08 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn:_:gmail.com] --000000000000725c3e064694d2b2 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Following up on the threads from July, I have all of CCL through Nov 2025 pulled into the SQLite database, and am ready to grab Dec 2025 once we turn over into the new year. > From there, I'll make the version of the database with re-obfuscated emails and publish to Zenodo along with a schema and other information. No guarantees on timeframe. Watch this Gist for updates and a link to the Zenodo record once it's available. -Brian On Mon, Dec 22, 2025 at 8:03=E2=80=AFPM Joseph Leonard jleonard42|-|gmail.c= om < owner-chemistry__ccl.net> wrote: > Jan, thanks for decades of great work for us all. Hopefully, some of our > younger readers step forward to keep this resource working in some fashio= n, > > Joe > > On Mon, Dec 22, 2025 at 6:59=E2=80=AFPM Jan Labanowski jasienku!=3D!gmail= .com < > owner-chemistry-#-ccl.net> wrote: > >> There was a recent discussion about QCPE. QCPE was closed more than 20 >> years ago. IT DOES NOT EXIST!!! >> I have no relation to QCPE!!! >> However, there was a recent discussion about some old QCPE software >> packages. >> I restored the link to obsolete QCPE information at: >> >> https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/index= .shtml >> >> You can browse the catalog of QCPE programs at >> >> https://www.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/catal= og.html.shtml >> WARNING!!! >> I plan to close the CCL Mailing List at the end of 2025, that is in a fe= w >> days. >> So this is one of the last messages that you see, However, the CCL Web >> portal will be on-line until my www.ccl.net computer dies or gets hacked >> or I decide to disconnect it for whatever reason. Since I do not activel= y >> maintain this web server, it can die any moment. Note that you can purch= ase >> the CCL portal content for $250 at >> https://server.ccl.net/cgi-bin/ccl/buy_dvd >> but it can only be done when the web site is still working. >> >> All the best for Holidays and in 2026!!! >> >> Jan Labanowski >> jasienku]_[gmail.com >> >> --000000000000725c3e064694d2b2 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Following up on the threads from July, I have all of = CCL through Nov 2025 pulled into the SQLite database, and am ready to grab = Dec 2025 once we turn over into the new year.

From= there, I'll make the version of the database with re-obfuscated emails= and publish to Zenodo along with a schema and other information. No guaran= tees on timeframe.

Watch this Gist for update= s and a link to the Zenodo record once it's available.

-Brian

On Mon, Dec 22, 2025 at 8:03=E2= =80=AFPM Joseph Leonard jleonard42|-|gmail.com= <owner-chemistry__ccl.net= > wrote:
=
Jan, thanks for decades of great work for us all.=C2=A0 H= opefully, some of our younger readers step forward to keep this resource wo= rking in some fashion,

J= oe

On Mon, Dec 22, 2025 at 6:59=E2=80=AFPM Jan Labanowski jasienku!=3D!= gmail.com <owner-chemistry-#-ccl.= net> wrote:
There was a recent discussion about QCPE.=C2=A0 QCPE was closed more than 20 years ago. IT DOES NOT EXIST!!!=C2=A0
I ha= ve no relation to QCPE!!!
However, there was a recent discussion about = some old QCPE software packages.
I restored the link to obsolete = QCPE information at:
https://ww= w.ccl.net/pub/chemistry/html_pages/old/qcpe/QCPE_removed/index.shtml

You can browse the catalog of QCPE programs at
=
WARN= ING!!!=C2=A0
I plan to close the CCL Mailing List at the end of 2= 025, that is in a few days.
So this is one of the last messages t= hat you see, However, the CCL Web portal will be on-line until my www.ccl.net computer dies or = gets hacked or I decide to disconnect it for=C2=A0whatever=C2=A0reason. Sin= ce I do not actively maintain this web server, it can die any moment. Note = that you can purchase the CCL portal content for $250 at
but it can only be done whe= n the web site is still working.

All the best for = Holidays and in 2026!!!

Jan Labanowski
=
--000000000000725c3e064694d2b2--