From owner-chemistry@ccl.net Thu Aug 30 09:18:01 2018 From: "Soumitra Manna mannas973!A!gmail.com" To: CCL Subject: CCL: relativistic and segmented basis set for Iodine Message-Id: <-53448-180830080944-21494-HKGJ+gfcyR94HiVMRo5iGA]~[server.ccl.net> X-Original-From: Soumitra Manna Content-Type: multipart/alternative; boundary="000000000000e85ad20574a5f2cd" Date: Thu, 30 Aug 2018 17:48:39 +0530 MIME-Version: 1.0 Sent to CCL by: Soumitra Manna [mannas973|,|gmail.com] --000000000000e85ad20574a5f2cd Content-Type: text/plain; charset="UTF-8" Thank you very much. On Mon, 27 Aug 2018 at 20:34, Frank Jensen frj.:.chem.au.dk < owner-chemistry*_*ccl.net> wrote: > > Sent to CCL by: Frank Jensen [frj]-[chem.au.dk] > Any general contracted basis set can also be considered as a segmented > one, if one is willing to duplicate primitive functions as many times as > required. > You should be able to run any general contracted basis set, at the price > of some additional computational overhead. > > Frank > > -----Original Message----- > > From: owner-chemistry+frj==chem.au.dk!A!ccl.net chem.au.dk!A!ccl.net> On Behalf Of SOUMITRA MANNA mannas.973|gmail.com > Sent: 26. august 2018 22:49 > To: Frank Jensen > Subject: CCL: relativistic and segmented basis set for Iodine > > > Sent to CCL by: "SOUMITRA MANNA" [mannas.973{}gmail.com] Dear all, > > I am doing some gradient and non-adiabatic coupling calculations for an > iodine containing molecule, in Molpro. Molpro's default gradient program > (CADPAC) supports only segmented basis. So I looked into the Turbomole > basis library for the segmented def2-XVZP (X=T,Q) family of bases (with > ECP). However they produce very poor results for the spin-orbit splitting > which is very prominent in I. Can anyone please suggest me a basis set for > Iodine which is segmented as well as good for spin-orbit calculation ? > > Thanks in advance. > > Best, > > Soumitra Manna > > Email- mannas.973(-)gmail.comhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > -- Soumitra Manna Senior Research Fellow Department of Chemistry Indian Institute of Technology Kharagpur Kharagpur-721302 mannas.973*_*gmail.com --000000000000e85ad20574a5f2cd Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Thank you very much.

On Mon, 27 Aug 2018 at 20:34, Frank Jensen frj.:.chem.au.dk <owner-chemistry*_*ccl.net> wrote:

Sent to CCL by: Frank Jensen [frj]-[chem.au.dk]
Any general contracted basis set can also be considered as a segmented one,= if one is willing to duplicate primitive functions as many times as requir= ed.
You should be able to run any general contracted basis set, at the price of= some additional computational overhead.

Frank

-----Original Message-----
> From: owner-chemistry+frj=3D=3Dchem.au.dk!A!ccl.net <owner-chemistry+frj=3D=3D= chem.au.= dk!A!cc= l.net> On Behalf Of SOUMITRA MANNA mannas.973|gmail.com
Sent: 26. august 2018 22:49
To: Frank Jensen <frj!A!chem.au.dk>
Subject: CCL: relativistic and segmented basis set for Iodine


Sent to CCL by: "SOUMITRA=C2=A0 MANNA" [mannas.973{}gmail.com] Dear al= l,

I am doing some gradient and non-adiabatic coupling calculations for an iod= ine containing molecule, in Molpro. Molpro's default gradient program (= CADPAC) supports only segmented basis. So I looked into the Turbomole basis= library for the segmented def2-XVZP (X=3DT,Q) family of bases (with ECP). = However they produce very poor results for the spin-orbit splitting which i= s very prominent in I. Can anyone please suggest me a basis set for Iodine = which is segmented as well as good for spin-orbit calculation ?

Thanks in advance.

Best,

Soumitra Manna

Email- mannas.973(-)gmail.comhttp://www.ccl.net/cgi-b= in/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://w= ww.ccl.net/spammers.txt


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--
Soumitra Manna
Senior Research Fell= ow
Department of Chemistry
Indian Institute of Technology= Kharagpur=C2=A0
Kharagpur-721302
mannas.973*_*gmail.com
--000000000000e85ad20574a5f2cd-- From owner-chemistry@ccl.net Thu Aug 30 12:15:01 2018 From: "Neese, Frank frank.neese],[kofo.mpg.de" To: CCL Subject: CCL: relativistic and segmented basis set for Iodine Message-Id: <-53449-180830101659-10079-03mAG6gF/d1xZLt3CHWgYQ^^^server.ccl.net> X-Original-From: "Neese, Frank" Content-ID: <2DAA7F44EF0D1A4E811C13697B64F4F3^^^um.gwdg.de> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 30 Aug 2018 14:16:48 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [frank.neese=-=kofo.mpg.de] Dear Soumitra, ORCA has segmented relativistically contracted basis sets for most of the periodic table. You would do an all electron calculation with the DKH or ZORA Hamiltonians and then QDPT for the SOC. Quite straightforward and will give you good results. ORCA is free of charge at https://orcaforum.cec.mpg.de Here are the references: (1) Aravena, D.; Neese, F.; Pantazis, D. A. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides J. Theo. Comp. Chem. 2016, 12, 1148-1156. (2) Pantazis, D. A.; Neese, F. All-electron basis sets for heavy elements Wiley Interdisciplinary Reviews-Computational Molecular Science 2014, 4, 363-374. (3) Pantazis, D. A.; Neese, F. All-electron scalar relativistic basis sets for the 6p elements Theo. Chem. Acc. 2012, 131. (4) Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Actinides J. Theo. Comp. Chem. 2011, 7, 677-684. (5) Pantazis, D. A.; Neese, F. All-Electron Scalar Relativistic Basis Sets for the Lanthanides J. Theo. Comp. Chem. 2009, 5, 2229-2238. (6) Pantazis, D. A.; Chen, X. Y.; Landis, C. R.; Neese, F. All-electron scalar relativistic basis sets for third-row transition metal atoms J. Theo. Comp. Chem. 2008, 4, 908-919. Good luck! > > Sent to CCL by: "SOUMITRA MANNA" [mannas.973{}gmail.com] Dear all, > > I am doing some gradient and non-adiabatic coupling calculations for an iodine containing molecule, in Molpro. Molpro's default gradient program (CADPAC) supports only segmented basis. So I looked into the Turbomole basis library for the segmented def2-XVZP (X=T,Q) family of bases (with ECP). However they produce very poor results for the spin-orbit splitting which is very prominent in I. Can anyone please suggest me a basis set for Iodine which is segmented as well as good for spin-orbit calculation ? > > Thanks in advance. > > Best, > > Soumitra Manna > > Email- mannas.973(-)gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > E-mail to subscribers: CHEMISTRY _ ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST _ ccl.net or use> > > > > -- > Soumitra Manna > Senior Research Fellow > Department of Chemistry > Indian Institute of Technology Kharagpur > Kharagpur-721302 > mannas.973 _ gmail.com >