From owner-chemistry@ccl.net Wed Apr 9 01:35:00 2014 From: "M Gh mahnaz271163-$-yahoo.com" To: CCL Subject: CCL:G: String too long in BldStC. Message-Id: <-49901-140409013413-8323-M1SbMY3G9CwDDKHeVhpJ8A%x%server.ccl.net> X-Original-From: "M Gh" Date: Wed, 9 Apr 2014 01:34:12 -0400 Sent to CCL by: "M Gh" [mahnaz271163^yahoo.com] I want to optimize a binuclear complex of Ni2+ with "# opt ub3lyp/3-21g geom=connectivity" using Gaussian 09. I am not able to run the GaussView input file. The error is as follows: String too long in BldStC. Error termination via Lnk1e in C:\G09W\l101.exe. I would be thankful if anyone could help me with this problem. Best regards M. Gh From owner-chemistry@ccl.net Wed Apr 9 08:52:01 2014 From: "J D Whitfield james.whitfield%%univie.ac.at" To: CCL Subject: CCL: High frequency dynamical polarizability and basis sets Message-Id: <-49902-140408165814-12279-DTdKt0mul30I2lpRF2Bdmg!^!server.ccl.net> X-Original-From: J D Whitfield Content-Type: multipart/alternative; boundary=047d7b676da44d47ea04f68e21df Date: Tue, 8 Apr 2014 22:50:11 +0200 MIME-Version: 1.0 Sent to CCL by: J D Whitfield [james.whitfield_-_univie.ac.at] --047d7b676da44d47ea04f68e21df Content-Type: text/plain; charset=ISO-8859-1 Hi CCLers, I'd like to ask for suggestions on how to compute high-frequency dynamical polarizability (e.g. ultraviolet radiation). The radiation is at at frequency where an electron is likely to ionized and thus the polarizability increases with increasingly diffuse basis sets. Is there a method or a code to deal with such situations? I was thinking to include scatter states (e.g. plane waves) but I wanted expert opinions before I began such an undertaking. Thank you, JDW -- Dr. J. D. Whitfield Ford VCQ Postdoctoral Fellow Vienna Center for Quantum Science and Technology email: james.whitfield===univie.ac.at web: homepage.univie.ac.at/james.whitfield --047d7b676da44d47ea04f68e21df Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi CCLers,

I'd like to ask for sugg= estions on how to compute high-frequency dynamical polarizability (e.g. ult= raviolet radiation). =A0The radiation is at at frequency where an electron = is likely to ionized and thus the polarizability increases with =A0increasi= ngly diffuse basis sets. =A0Is there a method or a code to deal with such s= ituations? =A0I was thinking to include scatter states (e.g. plane waves) b= ut I wanted expert opinions before I began such an undertaking.

Thank you,
JDW

--

Dr. J. D. Whitfield
Ford VCQ Postdoctoral F= ellow
Vienna Center for Quantum Science and Technology
=
--047d7b676da44d47ea04f68e21df-- From owner-chemistry@ccl.net Wed Apr 9 09:27:00 2014 From: "Moein Goodarzi moein.goodarzi20/./gmail.com" To: CCL Subject: CCL:G: How can I calculate force constants (k) by hessian matrix in Gaussian Message-Id: <-49903-140409013648-8984-xUnbM+EYPSV631YMYW2Auw*server.ccl.net> X-Original-From: "Moein Goodarzi" Date: Wed, 9 Apr 2014 01:36:47 -0400 Sent to CCL by: "Moein Goodarzi" [moein.goodarzi20]^[gmail.com] I can fine Cartesian force constant matrix in check-point file of Gaussian. I am trying to obtain vibration force constants by Cartesian force constant matrix. I diagonalized this matrix to obtain vibrational force constants. However, I cannot get the same force constants like the Gaussian results (in mdyne/angstrom unit). Sincerely Moein Goodarzi Moein.goodarzi20[at]gmail.com Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran From owner-chemistry@ccl.net Wed Apr 9 10:02:00 2014 From: "Giuseppina Gini giuseppina.gini[]polimi.it" To: CCL Subject: CCL: QSAR 2014 workshop announcement Message-Id: <-49904-140409044627-30846-uKodqPGF00pPKNyvPymqgw-#-server.ccl.net> X-Original-From: Giuseppina Gini Content-Type: multipart/alternative; boundary="Apple-Mail-43--33317819" Date: Wed, 9 Apr 2014 10:46:33 +0200 MIME-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Giuseppina Gini [giuseppina.gini---polimi.it] --Apple-Mail-43--33317819 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="WINDOWS-1252"; delsp=yes; format=flowed Dear colleague, the 16th International Workshop on Quantitative Structure-Activity =20 Relationships in Environmental and Health Sciences http://=20 qsar2014.insilico.eu/ will take place on June 16th - 20th, 2014 at =20 the IRCCS - Istituto di Ricerche Farmacologiche =93Mario Negri=94, Milan = =20 (Italy). =46rom the beginning (1983), this Workshop has been an important =20 international event helping to build common understanding and =20 solutions in explaining the influence of chemical structure on =20 various physical, chemical, toxicological and biological endpoints. =20 The Workshop will address a range of applications, stepping out from =20 the academic and industrial research environments to support =20 legislative decision for chemical safety. Thus, both theoretical =20 presentations and applications are solicited. Please notice that the deadline for early reagistration has been =20 postponed to Wednesday, April 30th. Moreover, in 2014 we have introduced the single day registration, to =20 allow participation to specific days relevant for industrial needs: Day 3 - Wed, June 18th: Session 6 - QSAR and REACH Day 4 - Thu, June 19th: Session 7 & 8 - QSAR and Cosmetics Day 5 - Fri, June 20th: Session 11 - NanoQSAR More information on the Workshop, the special sessions above =20 mentioned and collateral activities can be found at the webpage: http://qsar2014.insilico.eu/ For scientific inquiries ask the program chairman Emilio Benfenati =20 benfenati**marionegri.it NEXT DEADLINES April 22nd 2014 Later poster presentation abstract submission =20= deadline April 30th 2014 Early registration deadline June 16th 2014 Manuscript submission deadline ---- Giuseppina C. Gini DEIB Politecnico di Milano giuseppina.gini**polimi.it --Apple-Mail-43--33317819 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="WINDOWS-1252"

Dear colleague,

the 16th International Workshop on Quantitative = Structure-Activity Relationships in Environmental and Health = Sciences  http://qsar2014.insilico.eu/&nbs= p; will take place on June 16th - 20th, 2014 at = the IRCCS - Istituto di Ricerche Farmacologiche =93Mario Negri=94, Milan = (Italy).

=46rom the = beginning (1983), this Workshop has been an important international = event helping to build common understanding and solutions in explaining = the influence of chemical structure on various physical, chemical, = toxicological and biological endpoints. The Workshop will address a = range of applications, stepping out from the academic and industrial = research environments to support legislative decision for chemical = safety. Thus, both theoretical presentations and applications are = solicited. 

Please notice that the deadline for early = reagistration has been postponed to Wednesday, April = 30th.

Moreover, in = 2014 we have introduced the single day registration, to = allow participation to specific days relevant for industrial = needs:

Day 3 - Wed, June 18th: Session 6 - QSAR = and REACH
Day 4 - Thu, June 19th: Session 7 & 8 = - QSAR and Cosmetics
Day 5 - Fri, = June 20th: Session 11 - NanoQSAR

More information on the = Workshop, the special sessions above mentioned and collateral activities = can be found at the webpage:

http://qsar2014.insilico.eu/

For scientific = inquiries ask the program chairman Emilio Benfenati benfenati**marionegri.it

NEXT DEADLINES

April 22nd = 2014         Later poster = presentation abstract submission deadline
 April 30th = 2014          Early registration = deadline
 June 16th = 2014          Manuscript = submission deadline

----

=
Giuseppina C. Gini
DEIB  Politecnico di = Milano
giuseppina.gini**polimi.it

To: CCL Subject: CCL:G: How can I calculate force constants (k) by hessian matrix in Gaussian Message-Id: <-49905-140409185549-27554-ijH548GwCHD+P2WjXDQosg.@.server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=001a11330a742135b304f6a40065 Date: Wed, 9 Apr 2014 17:55:44 -0500 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou!=!gmail.com] --001a11330a742135b304f6a40065 Content-Type: text/plain; charset=ISO-8859-1 Hello Moein, The problem maybe that either the mass-weighting of the force constant matrix or the renormalization of the eigenvectors is missing in your calculations. Please see Eq. (1-8) in my recent paper: Theor Chem Acc (2014) 133:1451. Best regards, Wenli On Wed, Apr 9, 2014 at 12:36 AM, Moein Goodarzi moein.goodarzi20/./gmail.com wrote: > > Sent to CCL by: "Moein Goodarzi" [moein.goodarzi20]^[gmail.com] > I can fine Cartesian force constant matrix in check-point file of > Gaussian. I am trying to obtain vibration force constants by Cartesian > force constant matrix. I diagonalized this matrix to obtain vibrational > force constants. However, I cannot get the same force constants like the > Gaussian results (in mdyne/angstrom unit). > > Sincerely > Moein Goodarzi > Moein.goodarzi20[at]gmail.com > Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran> > > --001a11330a742135b304f6a40065 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello Moein,

The problem may= be that either the mass-weighting of the force constant matrix or the=A0ren= ormalization of the eigenvectors is missing in your calculations.

Please see Eq. (1-8) in my recent paper: Theor Chem Acc (201= 4) 133:1451.

Best regards,
Wenli


On Wed, A= pr 9, 2014 at 12:36 AM, Moein Goodarzi moein.goodarzi20/./gmail.com <owner-chemistry(a)ccl.net> wr= ote:

Sent to CCL by: "Moein =A0Goodarzi" [moein.goodarzi20]^[gmail.com]
I can fine Cartesian force constant matrix in check-point file of Gaussian.= I am trying to obtain vibration force constants by Cartesian force constan= t matrix. I diagonalized this matrix to obtain vibrational force constants.= However, I cannot get the same force constants like the Gaussian results (= in mdyne/angstrom unit).

Sincerely
=A0Moein Goodarzi
Moein.goodarzi20[at]gmail.co= m
Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY(a)ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST(a)ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--001a11330a742135b304f6a40065--