From owner-chemistry@ccl.net Mon Apr 20 00:51:01 2009 From: "Arvydas Tamulis tamulis:+:itpa.lt" To: CCL Subject: CCL: Experimental spectra of squarine derivatives Message-Id: <-39117-090420003318-19297-xOhILuT4mDVbU8zQKD0/gA]_[server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Date: Mon, 20 Apr 2009 07:33:22 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis**itpa.lt] Dear Colleagues, Would you please to provide me experimental visible absorption spectra of squarine derivatives: Bis(4-dimehylamino-2-phenyl)-squarine, Bis(4-diphenylamino-2-phenyl)-squarine or similar. I have calculated these spectra by using TD-DFT and wish to compare with experimental values or maybe with your done calculations. Thanking your in advance, Arvydas Research Group of Theoretical Molecular Electronics and Spintronics From owner-chemistry@ccl.net Mon Apr 20 02:31:01 2009 From: "Sebastian Kozuch kozuchs(_)yahoo.com" To: CCL Subject: CCL: Methods Message-Id: <-39118-090420022446-31580-g1HPLHiiW5mZlgPUlPutBw[]server.ccl.net> X-Original-From: Sebastian Kozuch Content-Type: multipart/alternative; boundary="0-1403476721-1240208673=:11260" Date: Sun, 19 Apr 2009 23:24:33 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [kozuchs:+:yahoo.com] --0-1403476721-1240208673=:11260 Content-Type: text/plain; charset=us-ascii I'm looking for a good database of quantum chemistry methods (dft, hf, cc,...) with updated and clear information of their basic ideas, performances and maybe programs that include them. I'm enjoying now Cramer's book (Essentials of computational chemistry) but I cannot expect one book to have everything. Is there in the web some kind of good compendium (maybe a wiki) that lists methods with up to date information and references? Thanks. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ...The Lise Meitner-Minerva Center... .for Computational Quantum Chemistry. ...Hebrew University of Jerusalem.... .....kozuchs[-]yfaat.ch.huji.ac.il..... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx --0-1403476721-1240208673=:11260 Content-Type: text/html; charset=us-ascii
I'm looking for a good database of quantum chemistry methods (dft, hf, cc,...) with updated and clear information of their basic ideas, performances and maybe programs that include them. I'm enjoying now Cramer's book (Essentials of computational chemistry) but I cannot expect one book to have everything. Is there in the web some kind of good compendium (maybe a wiki) that lists methods with up to date information and references?
Thanks.
 
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
...The Lise Meitner-Minerva Center...
.for Computational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozuchs[-]yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx


--0-1403476721-1240208673=:11260-- From owner-chemistry@ccl.net Mon Apr 20 07:05:00 2009 From: "Chris Dickson c.n.dickson-#-sms.ed.ac.uk" To: CCL Subject: CCL: Methods Message-Id: <-39119-090420060623-9434-FA0b0RqRbeMADKOVT1Kp7w-*-server.ccl.net> X-Original-From: Chris Dickson Content-Type: multipart/alternative; boundary="0-1957870500-1240218368=:47292" Date: Mon, 20 Apr 2009 09:06:08 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Chris Dickson [c.n.dickson[a]sms.ed.ac.uk] --0-1957870500-1240218368=:47292 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable On the ccl.net site there is an introduction to computational chemistry=0A[= 0] along with a list of references for further reading. One book I found ve= ry informative was "Introduction to Computational=0AChemistry" by Frank Jen= son (John Wiley & Sons) which was available=0Ain our library.=0A=0ARegards,= =0AChris=0A=0A[0] http://www.ccl.net/cca/documents/dyoung/topics-orig/compc= hem.html=0A=0A=0A=0A=0A=0A________________________________=0AFrom: Sebastia= n Kozuch kozuchs(_)yahoo.com =0ATo: "Dickson, Chri= s " =0ASent: Monday, 20 April, 2009 2:= 24:33 PM=0ASubject: CCL: Methods=0A=0A=0AI'm looking for a good database of= quantum chemistry methods (dft, hf, cc,...) with updated and clear informa= tion of their basic ideas, performances and maybe programs that include the= m. I'm enjoying now Cramer's book (Essentials of computational chemistry) b= ut I cannot expect one book to have everything. Is there in the web some ki= nd of good compendium (maybe a wiki) that lists methods with up to date inf= ormation and references?=0AThanks.=0A=0A xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx= xxx=0A..........Sebastian Kozuch...........=0Axxxxxxxxxxxxxxxxxxxxxxxxxxxxx= xxxxxxxx=0A...The Lise Meitner-Minerva Center...=0A.for Computational Quant= um Chemistry.=0A...Hebrew University of Jerusalem....=0A.....kozuchs]=3D[yf= aat.ch.huji.ac.il.....=0Ahttp://yfaat.ch.huji.ac.il/kozuch.htm=0Axxxxxxxxxx= xxxxxxxxxxxxxxxxxxxxxxxxxxx --0-1957870500-1240218368=:47292 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
On the ccl.net site there is an introduction to computati= onal chemistry=0A[0] along with a list of references for further reading. O= ne book I found very informative was "Introduction to Computational=0AChemi= stry" by Frank Jenson (John Wiley & Sons) which was available=0Ain our = library.

Regards,
Chris

[0] http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.= html


From: Sebastian Kozuch kozuchs(_)yahoo.com <owner-chemistry[#]ccl.net>
<= b>To: "Dickson, Chris -id#4rn= -" <milesthemole[#]btinternet.com>
Sent: Monday, 20 April, 2009 2:24:33 PM
Subject: CCL: Methods

I'm lo= oking for a good database of quantum chemistry methods (dft, hf, cc,...) with updated = and clear information of their basic ideas, performances and maybe programs= that include them. I'm enjoying now Cramer's book (Essentials of computati= onal chemistry) but I cannot expect one book to have everything. Is there i= n the web some kind of good compendium (maybe a wiki) that lists methods wi= th up to date information and references?
Thanks.
 
xxxxxxxxxxx= xxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx<= /span>
...The Lise Me= itner-Minerva Center...
.for Computational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozuchs]=3D[= yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx= x


=0A=0A
--0-1957870500-1240218368=:47292-- From owner-chemistry@ccl.net Mon Apr 20 08:12:00 2009 From: "=?iso-8859-2?Q?Marek_Mal=FD?= marek.maly[#]ujep.cz" To: CCL Subject: CCL: Forcefield parameters transformation - derivation ? Message-Id: <-39120-090420080532-11492-3hD+M80JwIAeAqR5tbLDBA/a\server.ccl.net> X-Original-From: =?iso-8859-2?Q?Marek_Mal=FD?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; delsp=yes; charset=iso-8859-2 Date: Mon, 20 Apr 2009 14:07:22 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-2?Q?Marek_Mal=FD?= [marek.maly%ujep.cz] Dear Lukasz, thank you for your answer but unfortunately neither "native" Amber forcefields nor GAFF ff contain proper parameters for (bonds, angles, dihedrals) involving Si atoms :(( This is the true reason why I have posted here my question ... Best regards Marek Dne Sun, 19 Apr 2009 12:05:44 +0200 Lukasz Cwiklik cwiklik#,#gmail.com napsal/-a: > > Sent to CCL by: Lukasz Cwiklik [cwiklik(a)gmail.com] > Dear Marek, > Take a look at Antechamber which is a part of Amber package: > http://ambermd.org/antechamber/antechamber.html > Particularly, look at "Tutorials and Examples". Antchamber can assist > in a derivation of force field parameters for new atom types and > residues. It generally works according to your (B) strategy (i.e., > some info is taken from quantum calculations albeit some parameters, > if available, are taken from a standard Generalized Amber Force > Field). > Best, > Lukasz > -- Tato zpráva byla vytvořena převratným poštovním klientem Opery: http://www.opera.com/mail/