From owner-chemistry@ccl.net Thu Dec 23 11:03:00 2021 From: "Nikunj Kumar nkk749]-[gmail.com" To: CCL Subject: CCL: Functionals usage which are not implemented originally in ORCA Message-Id: <-54546-211223091010-14925-W95uO13H1U65NQryu5/i8Q%x%server.ccl.net> X-Original-From: "Nikunj Kumar" Date: Thu, 23 Dec 2021 09:10:08 -0500 Sent to CCL by: "Nikunj Kumar" [nkk749!=!gmail.com] Hello everyone, I want to carry out the calculations using the Minnesota functionals MN15, MN15-L and M11 using ORCA. As there are no standard keywords for such functionals, can I implement these functionals in my calculations somehow? From owner-chemistry@ccl.net Thu Dec 23 14:07:00 2021 From: "Susi Lehtola susi.lehtola**alumni.helsinki.fi" To: CCL Subject: CCL: Functionals usage which are not implemented originally in ORCA Message-Id: <-54547-211223140529-28878-FAuvLxUTZjyho1/Dvhd6yA-#-server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 23 Dec 2021 14:05:16 -0500 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola:_:alumni.helsinki.fi] On 12/23/21 09:10, Nikunj Kumar nkk749]-[gmail.com wrote: > > Sent to CCL by: "Nikunj Kumar" [nkk749!=!gmail.com] > Hello everyone, > I want to carry out the calculations using the Minnesota functionals MN15, > MN15-L and M11 using ORCA. As there are no standard keywords for such > functionals, can I implement these functionals in my calculations somehow? The Minnesota functionals are available in libxc, also including the newest 2017, 2018, 2019 and 2020 functionals revM06-L, revM06, revM11, and M06-SX, respectively. Like 30+ other programs, ORCA has a libxc interface. You should be able to access MN15 as %method method dft exchange hyb_mgga_x_mn15 correlation mgga_c_mn15 end For MN15-L, use %method method dft exchange mgga_x_mn15_l correlation mgga_c_mn15_l end for M11 %method method dft exchange hyb_mgga_x_m11 correlation mgga_c_m11 end and for revM11 %method method dft exchange hyb_mgga_x_revm11 correlation mgga_c_revm11 end revM06-L and revM06 work analogously to the inputs above. Please see https://libxc.gitlab.io/functionals/ for a list of the currently implemented functionals. Any calculations that employ Libxc should cite Libxc. The current reference is S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, Recent developments in LIBXC — a comprehensive library of functionals for density functional theory, SoftwareX 7, 1 (2018). DOI: 10.1016/j.softx.2017.11.002 -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Adjunct Professor susi.lehtola ~ alumni.helsinki.fi University of Helsinki http://susilehtola.github.io/ Finland ------------------------------------------------------------------ Susi Lehtola, FT dosentti susi.lehtola ~ alumni.helsinki.fi Helsingin yliopisto http://susilehtola.github.io/ ------------------------------------------------------------------ From owner-chemistry@ccl.net Thu Dec 23 14:41:00 2021 From: "Stefan G ssregen stefan.guessregen-,-sanofi.com" To: CCL Subject: CCL: Call for papers - GCC and EuroSAMPL Satellite Workshop 2022 Message-Id: <-54548-211223123858-13815-cQJtbRHCvi2sBOW8bYFe1A!=!server.ccl.net> X-Original-From: "Stefan G ssregen" Date: Thu, 23 Dec 2021 12:38:56 -0500 Sent to CCL by: "Stefan G ssregen" [stefan.guessregen(~)sanofi.com] The German Chemical Society (GDCh) decided that no GDCh-hosted in-person meeting can take place in 2021. Therefore, and in light of the many unknowns ahead, the board of the GDCh division "Computers in Chemistry" (CIC) decided to re-schedule the German Conference on Cheminformatics (GCC) and the EuroSAMPL Satellite Workshop. Please also note that we are going to celebrate the 40th anniversary of the division CIC, so we not only shift the meeting to a more pleasant time of the year, but we also move to a different location. *** The joint GCC 2022 (May 8-10, 2022) and EuroSAMPL Satellite Workshop (May 11-12, 2022) will take place in Garmisch-Partenkirchen in the German Alps, Dorint conference hotel, including a GCC day at the Zugspitze. *** https://www.gapa.de/en https://hotel-garmisch-partenkirchen.dorint.com/en/ https://zugspitze.de/en https://zugspitze.de/en/Zugspitze/Restaurants/MICE-Zugspitze Important deadlines and dates: * Abstract submission for oral contributions: Jan 9, 2022 * Abstract submission for research telegrams: Jan 9, 2022 * Abstract submission for posters: Mar 15, 2022 * Deadline scholarship applications: Feb 27, 2022 * Registration opens Jan 17, 2022 * Abstract submission opens Nov 1, 2021 * Room reservation: Feb 2, 2022 List of confirmed invited speakers: * Bernd Beck, Boehringer-Ingelheim/DE * Natasja Brooijmans, Scorpion Therapeutics/US * Lee Cronin, University of Glasgow/UK * Andreas Gller, Bayer/DE * Anna Kohlmann, Black Diamond Therapeutics/US * Jens Meiler, Universitt Leipzig/DE * David Mobley, UC Irvine/UK * Sereina Riniker, ETH Zrich/CH * Adrian Roitberg, University of Florida/US * Tamar Schlick, New York University/US * Jana Selent, University Pompeu Fabra/ES * Wendy Warr, Holmes Chapel/UK Topics: * Cheminformatics and Drug Discovery * Big Data and Deep Learning * Chemical Information and Databases * Molecular Modelling, Simulation and Design * Protein Structure and Modeling * Property Prediction For GCC, we offer software workshops and three different formats for scientific contributions: talks, research telegrams (PhD students only), and posters. EuroSAMPL will encompass lectures, contributions, and posters from participants during the recent SAMPL challenges on predicting protein-ligand, host-guest, and small molecule physicochemical properties, covering also aspects of industry-academia data exchange. We hope that vaccination campaigns proceed further, allowing us to look forward to an exciting in-person meeting. Details of the hygiene and safety concept will be communicated in due time. Please note that proof of a full vaccination status (COVID-19 vaccines approved in Germany only, certificate required) and an additional booster vaccination is mandatory for attendance. Please keep in mind that legal requirements and restrictions can change at any time. We advise to select flexible travel options and to consider taking out travel cancellation insurance. From owner-chemistry@ccl.net Thu Dec 23 15:16:00 2021 From: "Igors Mihailovs igorsm-$-cfi.lu.lv" To: CCL Subject: CCL: Functionals usage which are not implemented originally in ORCA Message-Id: <-54549-211223130701-17631-AwP2KVe/uAAM4OonLZGooA]*[server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-GB Content-Type: multipart/alternative; boundary="------------806E4FF8738DF1AD48E69782" Date: Thu, 23 Dec 2021 20:06:52 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm[A]cfi.lu.lv] This is a multi-part message in MIME format. --------------806E4FF8738DF1AD48E69782 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Mr. Kumar, You can use LibXC functionals in ORCA, using keywords: %method     method        dft     exchange    hyb_mgga_x_m11     correlation   mgga_c_m11 end and so on. The list is available at: https://tddft.org/programs/libxc/functionals/libxc-5.1.7/ or by running orca -libxcfunctionals as is stated in the ORCA Manual. I think the Developers of ORCA usually prefere to redirect users to the OTCA Forum for assistance: https://orcaforum.kofo.mpg.de/ Regards, IM *_________* On 23.12.21 16:10, Nikunj Kumar nkk749]-[gmail.com wrote: > Sent to CCL by: "Nikunj Kumar" [nkk749!=!gmail.com] > Hello everyone, > I want to carry out the calculations using the Minnesota functionals MN15, > MN15-L and M11 using ORCA. As there are no standard keywords for such > functionals, can I implement these functionals in my calculations somehow?> > --------------806E4FF8738DF1AD48E69782 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Mr. Kumar,

You can use LibXC functionals in ORCA, using keywords:

%method
    method        dft
    exchange    hyb_mgga_x_m11
    correlation   mgga_c_m11
end

and so on. The list is available at:
https://tddft.org/programs/libxc/functionals/libxc-5.1.7/
or by running

orca -libxcfunctionals

as is stated in the ORCA Manual.

I think the Developers of ORCA usually prefere to redirect users to the OTCA Forum for assistance:
https://orcaforum.kofo.mpg.de/

Regards,
IM
_________



On 23.12.21 16:10, Nikunj Kumar nkk749]-[gmail.com wrote:
Sent to CCL by: "Nikunj  Kumar" [nkk749!=!gmail.com]
Hello everyone,
I want to carry out the calculations using the Minnesota functionals MN15, 
MN15-L and M11 using ORCA. As there are no standard keywords for such 
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