From owner-chemistry@ccl.net Fri Dec 24 00:13:01 2021 From: "Nikunj Kumar nkk749(_)gmail.com" To: CCL Subject: CCL: Functionals usage which are not implemented originally in ORCA Message-Id: <-54550-211224000728-8524-E1vZ0qvwVvX1WHhJzSNN1g_._server.ccl.net> X-Original-From: Nikunj Kumar Content-Type: multipart/alternative; boundary="0000000000003f921805d3dd54fa" Date: Fri, 24 Dec 2021 10:37:08 +0530 MIME-Version: 1.0 Sent to CCL by: Nikunj Kumar [nkk749{=}gmail.com] --0000000000003f921805d3dd54fa Content-Type: text/plain; charset="UTF-8" Thankyou Susi and Igors for the quick response and help. On Fri, 24 Dec 2021 at 03:19, Igors Mihailovs igorsm-$-cfi.lu.lv < owner-chemistry.:.ccl.net> wrote: > Dear Mr. Kumar, > > You can use LibXC functionals in ORCA, using keywords: > > %method > method dft > exchange hyb_mgga_x_m11 > correlation mgga_c_m11 > end > > and so on. The list is available at: > https://tddft.org/programs/libxc/functionals/libxc-5.1.7/ > or by running > > orca -libxcfunctionals > > as is stated in the ORCA Manual. > > I think the Developers of ORCA usually prefere to redirect users to the > OTCA Forum for assistance: > https://orcaforum.kofo.mpg.de/ > > Regards, > IM > *_________* > > > > On 23.12.21 16:10, Nikunj Kumar nkk749]-[gmail.com wrote: > > Sent to CCL by: "Nikunj Kumar" [nkk749!=!gmail.com] > Hello everyone, > I want to carry out the calculations using the Minnesota functionals MN15, > MN15-L and M11 using ORCA. As there are no standard keywords for such > functionals, can I implement these functionals in my calculations somehow?E-mail to subscribers: CHEMISTRY a ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST a ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml > > -- Nikunj Kumar Research Scholar Chemistry Department IIT Roorkee --0000000000003f921805d3dd54fa Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Thankyou Susi and Igors for the quick response and help.
On= Fri, 24 Dec 2021 at 03:19, Igors Mihailovs igorsm-$-cfi.lu.lv <owner-c= hemistry.:.ccl.net> wrote:
=20 =20 =20
Dear Mr. Kumar,

You can use LibXC functionals in ORCA, using keywords:

%method
=C2=A0=C2=A0=C2=A0 method=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0 dft =C2=A0=C2=A0=C2=A0 exchange =C2=A0=C2=A0 hyb_mgga_x_m11
=C2=A0=C2=A0=C2=A0 correlation=C2=A0=C2=A0 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
=20 =20 _________



On 23.12.21 16:10, Nikunj Kumar nkk749]-[gmail.com= wrote:
Sent to CCL by: "Nikunj  Kumar" [nkk749!=3D!gmail.com]
Hello everyone,
I want to carry out the calculations using the Minnesota functionals MN15,=
=20
MN15-L and M11 using ORCA. As there are no standard keywords for such=20
functionals, can I implement these functionals in my calculations somehow?E=
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--
Nikunj Kumar
Research Schol= ar
Chemistry Department
IIT Roorkee
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