From owner-chemistry@ccl.net Sun Mar 16 04:45:01 2014 From: "Krati Joshi kjjulie.joshi|a|gmail.com" To: CCL Subject: CCL: Regarding manual counterpoise calculations with g09 Message-Id: <-49853-140316044315-27905-8QBsuoun1f+8DqQ5yyEsMw!^!server.ccl.net> X-Original-From: "Krati Joshi" Date: Sun, 16 Mar 2014 04:43:13 -0400 Sent to CCL by: "Krati Joshi" [kjjulie.joshi|*|gmail.com] Dear All, I have to do counterpoise corrections in the binding energies of some transition metal terpyridine complexes under solvation (IEFPCM=DMSO, Water). Since SCRF calculations with counterpoise keyword is not possible. So, i have to do it manually. But while specifying the basis for ghost atoms (Bq). It is giving me some errors that i am not able to solve. I am using pseudopotentials for metals and for lighter atoms i am using tzvp basis set. And i am specifying my basis set in the following way after molecular coordinates section: C H N F Bq Cl 0 tzvp ***** Bq 0 SDD ***** Bq 0 SDD Where, Bq=Co(SDD), Cl(tzvp) I am getting error message as, "General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 9 10 11 12 15 16 17 18 21 22 32 33 7 8 13 Centers: 14 19 20 25 26 6 23 24 34 35 36 37 38 39 28 29 30 31 27 tzvp Atomic number out of range in AhlTZV." If any body have any idea about this problem, please give it to me. It will be of great help to me. Thanks and Regards > From Krati Joshi FMD, CSIR-Central Electrochemical Research Institute Tamil Nadu, India Email: krati.joshi81-at-gmail.com From owner-chemistry@ccl.net Sun Mar 16 06:09:00 2014 From: "Cina Foroutan-Nejad canyslopus]_[yahoo.co.uk" To: CCL Subject: CCL:G: Regarding manual counterpoise calculations with g09 Message-Id: <-49854-140316060437-22171-g4o7he2DueXu++LGDBCL2w~~server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="-908983334-1456801430-1394964270=:21506" Date: Sun, 16 Mar 2014 10:04:30 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus{}yahoo.co.uk] ---908983334-1456801430-1394964270=:21506 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Krati,=0A=0A1- When you specify a keyword for a basis set, Gaussian or= any other software reads that basis set as defined for your element from i= ts library. There is no basis set, defined for ghost atoms in Gaussian libr= ary so clearly things like "Bq 0" and then "basis set name" will not work. = You should first run a single point job on your molecule by specifying keyw= ord "GFInput" to obtain basis sets as is defined in the Gaussian library an= d use them for your calculations. For more information see:=0Ahttp://www.ga= ussian.com/g_tech/g_ur/k_gen.htm=0A=0A=0A2- You would like to use different= basis sets for single atomic symbol (Bq). Gaussian is as clever as you ass= ume! You must specify atomic numbers as well. Therefore, Gaussian will reco= gnize which basis set should be used for which center. Again I refer you to= the Gaussian manual (link above) for more information.=0A=0AGood luck,=0AC= ina=0A=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0ACina Foroutan-Neja= d, PhD=0ANational Center for Biomolecular Research=0AMasaryk University=0AB= rno, Czech Republic=0Ahttps://muni.academia.edu/CinaForoutanNejad=0A=0A=0A= =0A=0AOn Sunday, 16 March 2014, 10:44, Krati Joshi kjjulie.joshi|a|gmail.co= m wrote:=0A =0A=0ASent to CCL by: "Krati=A0 Joshi= " [kjjulie.joshi|*|gmail.com]=0ADear All,=0A=0A=0AI have to do counterpoise= corrections in the binding energies of some transition metal terpyridine c= omplexes under solvation (IEFPCM=3DDMSO, Water). Since SCRF calculations wi= th counterpoise keyword is not possible. So, i have to do it manually. But = while specifying the basis for ghost atoms (Bq). It is giving me some error= s that i am not able to solve. =0A=0AI am using pseudopotentials for metals= and for lighter atoms i am using tzvp basis set. And i am specifying my ba= sis set in the following way after molecular coordinates section:=0A=0A=0AC= H N F Bq Cl 0=0Atzvp=0A*****=0ABq 0=0ASDD=0A*****=0A=0ABq 0=0ASDD=0A=0AWhe= re, Bq=3DCo(SDD), Cl(tzvp)=0A=0A=0AI am getting error message as,=0A=0A"Gen= eral basis read from cards:=A0 (5D, 7F)=0ACenters:=A0 1=A0 2=A0 3=A0 4=A0 = 5=A0 9 10 11 12 15 16 17 18 21 22 32 33=A0 7=A0 8 13=0ACenters:=A0 14 19 20= 25 26=A0 6 23 24 34 35 36 37 38 39 28 29 30 31 27=0Atzvp=0AAtomic number o= ut of range in AhlTZV."=0A=0A=0AIf any body have any idea about this proble= m, please give it to me. It will be of great help to me.=0A=0A=0AThanks and= Regards=0A> From=0AKrati Joshi=0AFMD, CSIR-Central Electrochemical Researc= h Institute=0ATamil Nadu, India=0AEmail: krati.joshi81-at-gmail.com=0A=0A= =0A=0A-=3D This is automatically added to each message by the mailing scrip= t =3D-=0ATo recover the email address of the author of the message, please = change=0A= =0A=0A=0AE-mail to sub= scribers: CHEMISTRY*ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bi= n/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST*ccl= .net or use=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistry/su= b_unsub.shtml=0A=0A= =0A=0A=0AConferences: http://server.ccl.net/ch= emistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net= /chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.= 7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/ ---908983334-1456801430-1394964270=:21506 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Krati,

1- When you specify a keyword for a basis set, Gaussian or = any other software reads that basis set as defined for your element from it= s library. There is no basis set, defined for ghost atoms in Gaussian libra= ry so clearly things like "Bq 0" and then "basis set name" will not work. Y= ou should first run a single point job on your molecule by specifying keyword "GFInput" to obtain basis sets as is defined in the Gaussian libra= ry and use them for your calculations. For more information see:
http://www.gaussian.com/g_tech/g_u= r/k_gen.htm

2- You would like to use = different basis sets for single atomic symbol (Bq). Gaussian is as clever a= s you assume! You must specify atomic numbers as well. Therefore, Gaussian = will recognize which basis set should be used for which center. Again I ref= er you to the Gaussian manual (link above) for more information.

Good luck,
Cina

<= /div>
=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D
C= ina Foroutan-Nejad, PhD
National Center for Biomolecular Research
Masaryk University
Brno, Czech Republic
https://muni.academia.edu/CinaForou= tanNejad

On Sunday, 16 March 2014, 10:44, Krati Joshi kjjulie.joshi|a|gm= ail.com <owner-chemistry*ccl.net> wrote:

Sent to CCL by: "Krati  Joshi" [kjjulie.jos= hi|*|gmail.com]
Dear All,


I have to do counterpoise correctio= ns in the binding energies of some transition metal terpyridine complexes u= nder solvation (IEFPCM=3DDMSO, Water). Since SCRF calculations with counter= poise keyword is not possible. So, i have to do it manually. But while specifying the ba= sis for ghost atoms (Bq). It is giving me some errors that i am not able to= solve.

I am using pseudopotentials for metals and for lighter atom= s i am using tzvp basis set. And i am specifying my basis set in the follow= ing way after molecular coordinates section:


C H N F Bq Cl 0
= tzvp
*****
Bq 0
SDD
*****

Bq 0
SDD

Where, Bq= =3DCo(SDD), Cl(tzvp)


I am getting error message as,

"Gene= ral basis read from cards:  (5D, 7F)
Centers:  1  2 = ; 3  4  5  9 10 11 12 15 16 17 18 21 22 32 33  7  = 8 13
Centers:  14 19 20 25 26  6 23 24 34 35 36 37 38 39 28 29= 30 31 27
tzvp
Atomic number out of range in AhlTZV."


If a= ny body have any idea about this problem, please give it to me. It will be = of great help to me.


Thanks and Regards
> From
Krati Joshi
FMD, CSIR-Central Electrochemical Research Institute
Tamil Nad= u, India
Email: krati.joshi81-at-gmail.com



-=3D This is a= utomatically added to each message by the mailing script =3D-
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---908983334-1456801430-1394964270=:21506-- From owner-chemistry@ccl.net Sun Mar 16 15:01:01 2014 From: "Varun Kundi chemvarun%%gmail.com" To: CCL Subject: CCL: Imaginary part of Second Hyperpolarizabilities Message-Id: <-49855-140316150026-30117-lAYADWMKX57yRq13EUle9A^^server.ccl.net> X-Original-From: "Varun Kundi" Date: Sun, 16 Mar 2014 15:00:25 -0400 Sent to CCL by: "Varun Kundi" [chemvarun^^^gmail.com] Dear All, I am new in computational Chemistry. I started two photon absorption studies. I want to calculate the Imaginary part of second hyperpolariazability and TPA Cross section. How can I do that by G09? Please send some suggestions. Thank you.