From owner-chemistry@ccl.net Sat May 30 04:50:00 2020 From: "may abdelghani may01dz^yahoo.fr" To: CCL Subject: CCL:G: Script G09 jobs on PBS using Linda Message-Id: <-54076-200530044437-2598-0gblYsFd6g4opv2yBWtVaQ%%server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="----=_Part_101696_302669837.1590828078247" Date: Sat, 30 May 2020 08:41:18 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz%a%yahoo.fr] ------=_Part_101696_302669837.1590828078247 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Check out the following sites: https://xbwang.wordpress.com/2019/03/12/gaussian-linda-pbs/ http://www.hpc.lsu.edu/docs/guides/software.php?software=3Dgaussian Le vendredi 29 mai 2020 =C3=A0 19:36:32 UTC+2, Milena Diniz milenadin#,= #gmail.com a =C3=A9crit : =20 =20 =20 Sent to CCL by: "Milena=C2=A0 Diniz" [milenadin * gmail.com] Hi there, I really need a script to submit Gaussian09 jobs on PBS using Linda. Would= =20 anyone have a model they could share? Thanks in advance, Milena Diniz Fluminense Federal University Niteri - Brazil -=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_101696_302669837.1590828078247 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Check out the followin= g sites:


=20
=20
Le vendredi 29 mai 2020 =C3=A0 19:36:32 UTC+2, Milena D= iniz milenadin#,#gmail.com <owner-chemistry/a\ccl.net> a =C3=A9crit :



Sent to CC= L by: "Milena  Diniz" [milenadin * gmail.com]
Hi there,


=

I really need a script to submi= t Gaussian09 jobs on PBS using Linda. Would
anyo= ne have a model they could share?

Thanks in advance,



Milena Diniz=
Fluminense Federal University
Niteri - Brazil



-=3D This is autom= atically added to each message by the mailing script =3D-
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------=_Part_101696_302669837.1590828078247-- From owner-chemistry@ccl.net Sat May 30 05:24:00 2020 From: "Partha Sengupta anapspsmo*gmail.com" To: CCL Subject: CCL: NBO Message-Id: <-54077-200530050925-9830-Di29hrwNmjKSC0e7jCJvEA===server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary="000000000000acb90005a6d9eae4" Date: Sat, 30 May 2020 14:38:56 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo*_*gmail.com] --000000000000acb90005a6d9eae4 Content-Type: text/plain; charset="UTF-8" Sir, Is their any free substitute software of " NBO 7.0" ? Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --000000000000acb90005a6d9eae4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Sir, Is their any free substitute software of " NBO 7= .0" ?
Partha
--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekana= nda Mahavidyalaya, Burdwan
--000000000000acb90005a6d9eae4-- From owner-chemistry@ccl.net Sat May 30 10:23:01 2020 From: "G. Gopakumar gopakumar.gopinadhan(_)gmail.com" To: CCL Subject: CCL: NBO Message-Id: <-54078-200530102101-31410-iLs5f7H3XVOteuxCIdBCKA- -server.ccl.net> X-Original-From: "G. Gopakumar" Content-Type: multipart/alternative; boundary="000000000000121be905a6de4541" Date: Sat, 30 May 2020 19:50:19 +0530 MIME-Version: 1.0 Sent to CCL by: "G. Gopakumar" [gopakumar.gopinadhan[]gmail.com] --000000000000121be905a6de4541 Content-Type: text/plain; charset="UTF-8" Dear Partha, You can probably try JANPA http://janpa.sourceforge.net/ Though I am not sure whether this is a substitute for what you are actually looking for. -Gopakumar On Sat, 30 May 2020 at 16:32, Partha Sengupta anapspsmo*gmail.com < owner-chemistry#,#ccl.net> wrote: > Sir, Is their any free substitute software of " NBO 7.0" ? > Partha > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --000000000000121be905a6de4541 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Partha,

=C2=A0=C2=A0=C2=A0=C2=A0 You can probably try JANPA

<= div>http://janpa.sourceforge.net/=

Though I am not sure whether this is a substi= tute for what you are actually looking for.

-Gopak= umar


On Sat, 30 May 2020 at 16:32, Partha Sengupta anap= spsmo*gmail.com <owner-chemistry#,#ccl.net> wrote:
Sir, Is their = any free substitute software of " NBO 7.0" ?
Partha
--
Dr. P= artha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya,= Burdwan



--000000000000121be905a6de4541-- From owner-chemistry@ccl.net Sat May 30 14:27:00 2020 From: "Tymofii Nikolaienko tim_mail ~ ukr.net" To: CCL Subject: CCL: NBO Message-Id: <-54079-200530084710-26042-j6cwM3Xrki6uLi9AYzjLEA . server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Language: uk Content-Type: multipart/alternative; boundary="------------CC4740E0C19F7ED772F51261" Date: Sat, 30 May 2020 15:46:52 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail]~[ukr.net] This is a multi-part message in MIME format. --------------CC4740E0C19F7ED772F51261 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Partha, Well, not a direct substitute, but computing atomic charges and finding the Lewis structure and/or covalent bonding analysis is also possible with JANPA, which is freeware program: http://janpa.sourceforge.net/ (note also the latest update https://sourceforge.net/projects/janpa/files/V2.03%28pre-release%29/ if you need to use the Fock matrix analysis and/or your system uses effective core potentials (ECPs) ). See Int. J. Quantum Chem, (2019), 119 : e25798, DOI: 10.1002/qua.25798  for the model standing behind the CLPO analysis it performs, and Phys. Chem. Chem. Phys., 2019,21, 5285-5294, DOI: 10.1039/C8CP07276K for some comparisons/benchmarks. Hope that helps! Best regards, Tymofii 30.05.2020 12:08, Partha Sengupta anapspsmo*gmail.com пише: > Sir, Is their any free substitute software of " NBO 7.0" ? > Partha > -- > */Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan/* --------------CC4740E0C19F7ED772F51261 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Dear Partha,


Well, not a direct substitute, but computing atomic charges and finding the Lewis structure and/or covalent bonding analysis is
also possible with JANPA, which is freeware program: http://janpa.sourceforge.net/

(note also the latest update https://sourceforge.net/projects/janpa/files/V2.03%28pre-release%29/ if you need to use the Fock matrix analysis
and/or your system uses effective core potentials (ECPs) ).

See Int. J. Quantum Chem, (2019), 119 : e25798, DOI: 10.1002/qua.25798  for the model standing behind the CLPO analysis it performs,
and Phys. Chem. Chem. Phys., 2019,21, 5285-5294, DOI: 10.1039/C8CP07276K for some comparisons/benchmarks.


Hope that helps!


Best regards,
Tymofii


30.05.2020 12:08, Partha Sengupta anapspsmo*gmail.com пише:
Sir, Is their any free substitute software of " NBO 7.0" ?
Partha
--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
--------------CC4740E0C19F7ED772F51261-- From owner-chemistry@ccl.net Sat May 30 16:55:00 2020 From: "Victor Rosas Garcia rosas.victor#%#gmail.com" To: CCL Subject: CCL: NBO Message-Id: <-54080-200530165324-24602-ftJKOUwlFLBFyDKJ/RP3bg,+,server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary="00000000000054461b05a6e3c037" Date: Sat, 30 May 2020 15:53:02 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor#,#gmail.com] --00000000000054461b05a6e3c037 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable You might want to try Multiwfn (http://sobereva.com/multiwfn/). I believe it has the ability to generate Natural Atomic Orbitals. Hope this helps Victor El s=C3=A1b., 30 may. 2020 a las 10:55, G. Gopakumar gopakumar.gopinadhan(_= ) gmail.com () escribi=C3=B3: > Dear Partha, > > You can probably try JANPA > > http://janpa.sourceforge.net/ > > Though I am not sure whether this is a substitute for what you are > actually looking for. > > -Gopakumar > > > On Sat, 30 May 2020 at 16:32, Partha Sengupta anapspsmo*gmail.com < > owner-chemistry{}ccl.net> wrote: > >> Sir, Is their any free substitute software of " NBO 7.0" ? >> Partha >> -- >> >> >> *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya= , >> Burdwan* >> > > > > --00000000000054461b05a6e3c037 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
You might want to try Multiwfn (http://sobereva.com/multiwfn/).=C2=A0 I believe it= has the ability to generate Natural Atomic Orbitals.

<= div>Hope this helps

Victor

El s=C3=A1b., = 30 may. 2020 a las 10:55, G. Gopakumar gopakumar.gopinadhan(_)gmail.com (<owner-chemistry%a%ccl.net>) escribi=C3=B3:
D= ear Partha,

=C2=A0=C2=A0=C2=A0=C2=A0 You can proba= bly try JANPA


Though I am not sure whether this is a substitute for what you are = actually looking for.

-Gopakumar


On Sat, 30 May 2020 at 16:32, Partha Sengupta anapspsmo*gmail.com <owner-chemistry{}ccl.net> wr= ote:
Sir, Is their any free substitute software of " NBO 7.0" ?<= br clear=3D"all">
Partha
--
=
Dr. Partha Sarathi Sengupta
Associate Professor
Viveka= nanda Mahavidyalaya, Burdwan



--00000000000054461b05a6e3c037--