From owner-chemistry@ccl.net Fri Jan 7 09:09:00 2022 From: "Parveen Rawal rawal3914:+:gmail.com" To: CCL Subject: CCL: How to use UB3LYP in GAMESS software? Message-Id: <-54572-220107090811-19976-2g8a8rY52gpcT/ARnjvdQg/a\server.ccl.net> X-Original-From: "Parveen Rawal" Date: Fri, 7 Jan 2022 09:08:10 -0500 Sent to CCL by: "Parveen Rawal" [rawal3914:_:gmail.com] Dear All, I am a novice in using GAMESS software. I want to use DFT methods, particularly B3LYP to perform an Energy Decomposition Analysis for my system which is a triplet in nature. Hence, an unrestricted open-shell calculation using U-B3LYP is required. However, I don't know how to implement it in GAMESS. Please guide me through this. It will be a great help. From owner-chemistry@ccl.net Fri Jan 7 09:44:01 2022 From: "Jean-Pierre DJUKIC djukic*_*unistra.fr" To: CCL Subject: CCL: 2nd International Conference on Noncovalent Interactions: Registrations are open. Message-Id: <-54573-220107090352-19364-TvBl7+DBJtmy6oK2GzgQuQ(0)server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Language: fr Content-Type: multipart/alternative; boundary="------------v06NjcZCRI0EQQ4Qaw2iIghk" Date: Fri, 7 Jan 2022 15:03:41 +0100 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic,unistra.fr] This is a multi-part message in MIME format. --------------v06NjcZCRI0EQQ4Qaw2iIghk Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: quoted-printable Dear Colleague, Sir, Madam, It is our pleasure to invite you to attend the *2nd International=20 Conference on Noncovalent Interactions (ICNI)* *to be held _in person_=20 in Strasbourg on July 18th-22nd 2022*. After having deferred ICNI from July 2021 to July 2022 for sanitary=20 reasons, we are pleased=C2=A0 to announce that *_Registrations and Abstra= ct=20 submissions_ to the Second ICNI:+:Strasbourg are _now open_*. We invite=20 you to use the proposed abstract template. *Please note that we extended the early bird fee until April 16th 2022. * Also bear in mind that we might have the possibilty to propose student=20 residence housing. In the registration process participants are proposed=20 to tick a box if they are interested to receive an offer for a student=20 housing for the duration of the conference. We are aware of the changing sanitary situation and plan to plenary and=20 keynote lecturers who will not be able to make it physically to=20 Strasbourg to hold their lectures in a remote way. As a great part of=20 the scientific community wishes to return to in person interactive=20 conferences, remote lectures will be reserved to plenary and keynote=20 lecturers. We invite you to browse the web site of the conference here=C2=A0 at=20 http://icni2021.unistra.fr for all the details pertaining to=20 registration and abstract submission. *IUPAC WORKSHOP* ICNI Strasbourg will be hosting the IUPAC Workshop on *=E2=80=9CInteracti= ons=20 involving elements of groups 11, 14, 15, 16 and beyond=E2=80=9D*. This sa= tellite=20 event=C2=A0 will take place on the 22nd of July in the afternoon with not= =20 less than 9 speakers from 9 countries and will entail a shared poster=20 session where participants having been granted the IUPAC Workshop-label=20 will havethe opportunity to display their posters. We ask all participants to explicitly state, whenever required in the=20 abstract submission or the registration process, whether they will=20 attend this exceptional workshop.=C2=A0 Participants who consider their=20 research to be in line with the topic of this workshop can apply within=20 the process of abstract submission to a special "IUPAC-Workshop"=20 labeling of their lecture, communication or poster. https://icni2021.unistra.fr/iupac-workshop/ *TRAVEL to FRANCE* Sanitary conditions of entry to France and the Schengen area of the European Union Participants of ICNI-Strasbourg are invited to browse the official web=20 sites of the french ministry of foreign affairs to fetch recent=20 informations on the sanitary conditions of entry to and residence in=20 France (recognized vaccines, sanitary travel requirements, etc=E2=80=A6). https://icni2021.unistra.fr/travel-to-france/ --=20 --=20 L'absence de virus dans ce courrier =C3=A9lectronique a =C3=A9t=C3=A9 v=C3= =A9rifi=C3=A9e par le logiciel antivirus Avast. https://www.avast.com/antivirus --------------v06NjcZCRI0EQQ4Qaw2iIghk Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear Colleague, Sir, Madam,

It is our pleasure to invite you to attend the 2nd International Conference on Noncovalent Interactions (ICNI) to be held in person in Strasbourg on July 18th-22nd 2022.

After having deferred ICNI from July 2021 to July 2022 for sanitary reasons, we are pleased=C2=A0 to announce that Regis= trations and Abstract submissions to the Second ICNI:+:Strasbourg are now open. We invite you to use the proposed abstract template.

Please note that we extended the early bird fee until April 16th 2022.=C2=A0

Also bear in mind that we might have the possibilty to propose student residence housing. In the registration process participants are proposed to tick a box if they are interested to receive an offer for a student housing for the duration of the conference.

We are aware of the changing sanitary situation and plan to plenary and keynote lecturers who will not be able to make it physically to Strasbourg to hold their lectures in a remote way. As a great part of the scientific community wishes to return to in person interactive conferences, remote lectures will be reserved=C2= =A0 to plenary and keynote lecturers.

We invite you to browse the web site of the conference here=C2=A0 = at http://icni2021.unistra.fr=C2=A0 for all the details pertaining to registration and abstract submission.


IUPAC WORKSHOP

ICNI Strasbourg will be hosting the IUPAC Workshop on =E2=80=9CInter= actions involving elements of groups 11, 14, 15, 16 and beyond=E2=80=9D= . This satellite event=C2=A0 will take place on the 22nd of July in= the afternoon with not less than 9 speakers from 9 countries and will entail a shared poster session where participants having been granted the IUPAC Workshop-label will havethe opportunity to display their posters.

We ask all participants to explicitly state, whenever required in the abstract submission or the registration process, whether they will attend this exceptional workshop.=C2=A0 Participants who consider their research to be in line with the topic of this workshop can apply within the process of abstract submission to a special "IUPAC-Workshop" labeling of their lecture, communication or poster.

https://ic= ni2021.unistra.fr/iupac-workshop/

TRAVEL to FRANCE

Sanitary conditions of entry to France and the Schengen area of the European Union

Participants of ICNI-Strasbourg are invited to browse the official web sites of the french ministry of foreign affairs to fetch recent informations on the sanitary conditions of entry to <= span style=3D"font-size: 14pt;">and residence in France (recognized vaccines, sanitary travel requirements, etc=E2=80=A6).

https://icni= 2021.unistra.fr/travel-to-france/ 
--=20


3D"Avast

L'absence de virus dans ce courrier =C3=A9lectronique a =C3=A9t=C3=A9= v=C3=A9rifi=C3=A9e par le logiciel antivirus Avast.
www.avast.com


--------------v06NjcZCRI0EQQ4Qaw2iIghk-- From owner-chemistry@ccl.net Fri Jan 7 12:17:01 2022 From: "Visvaldas K. coyote_v2002[#]yahoo.com" To: CCL Subject: CCL: How to use UB3LYP in GAMESS software? Message-Id: <-54574-220107121509-3168-UvgUsbJKK4ksPKpAfEg4IQ{:}server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="----=_Part_1364820_1395795707.1641575691368" Date: Fri, 7 Jan 2022 17:14:51 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002 .. yahoo.com] ------=_Part_1364820_1395795707.1641575691368 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Check the tests subdirectory for examples, e.g. standard/exam02.inp is an e= xample of UHF calculation, exam12.inp has an example of DFT (just have to r= eplace with your desired functional); finally, eda subdirectoy in tests has= some EDA examples.=20 Also, Avogadro or MacMolPlt program have input builders that can help you t= o get the correct keywords. (They won't help with EDA probably since it's a= quite specialized keyword). If you have further narrow technical questions, I suggest that you ask in a= GAMESS mailing list, not here. Good luck, Vis On Friday, January 7, 2022, 04:07:55 PM GMT, Parveen Rawal rawal3914:+:= gmail.com wrote: =20 =20 =20 Sent to CCL by: "Parveen=C2=A0 Rawal" [rawal3914:_:gmail.com] Dear All, I am a novice in using GAMESS software. I want to use DFT methods, particul= arly=20 B3LYP to perform an Energy Decomposition Analysis for my system which is a= =20 triplet in nature. Hence, an unrestricted open-shell calculation using U-B3= LYP=20 is required. However, I don't know how to implement it in GAMESS. Please gu= ide=20 me through this. It will be a great help. -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_1364820_1395795707.1641575691368 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Check the tests subdirectory for examples, e.g. standard/exam02.inp is an = example of UHF calculation, exam12.inp has an example of DFT (just have to = replace with your desired functional); finally, eda subdirectoy in tests ha= s some EDA examples.

<= /div>
Also, Avogadro or MacMolPlt pro= gram have input builders that can help you to get the correct keywords. (Th= ey won't help with EDA probably since it's a quite specialized keyword).

If you have further narrow technical questions, I sugge= st that you ask in a GAMESS mailing list, not here.

Good = luck,

Vis

=20
=20
On Friday, January 7, 2022, 04:07:55 PM GMT, Parveen Ra= wal rawal3914:+:gmail.com <owner-chemistry_-_ccl.net> wrote:



Sent to CC= L by: "Parveen  Rawal" [rawal3914:_:gmail.com]
Dear All,
I am a novice in using GAMESS softwa= re. I want to use DFT methods, particularly
B3LY= P to perform an Energy Decomposition Analysis for my system which is a
=
triplet in nature. Hence, an unrestricted open-shell= calculation using U-B3LYP
is required. However,= I don't know how to implement it in GAMESS. Please guide
me through this. It will be a great help.



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