From owner-chemistry@ccl.net Sat Sep 1 05:33:00 2012 From: "Sergio Manzetti sergio.manzetti[]gmx.com" To: CCL Subject: CCL: Polarization Basis Functions Message-Id: <-47517-120901053104-11729-okD5Yr3S8UJDuB29pcPWNQ[A]server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary167031346491834444519" Date: Sat, 01 Sep 2012 11:30:34 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti:+:gmx.com] --========GMXBoundary167031346491834444519 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Gustavo, if you are looking for a clear answer you should consider that the exponents of a polarized function (orbital) are determined in a basis set by "adapting" the parameters of the higher corresponding orbital. Exactly /how/ this is done, I think it has to do with the primitive GTOs. As Amy and the others said, it depends on the application or method chosen, but in a SCF calculation the set of basis function is chosen resulting in the optimized set of exponents, using the parameters of the higher energy orbitals. Sergio ----- Original Message ----- > From: Gustavo L.C. Moura gustavo.moura*ufpe.br Sent: 08/31/12 08:47 PM To: Manzetti, Sergio Subject: CCL: Polarization Basis Functions Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura~!~ufpe.br] Dear CCL Readers, How are the exponents of the polarization functions determined in a basis set? Taking carbon as an example, I know that we may determine the exponents of the s and p basis functions through the minimization of the electronic energy of an atomic calculation. But, how to determine the exponents of the d, or even f, basis functions if they do not contribute to the energy of the isolated atom? I apologize if this question sounds too basic, but I failed to find an answer to this question in the internet or in my books. Thank you very much in advance for helping me with this question. Sincerely yours, Gustavo L.C. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary167031346491834444519 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Gustavo,= if you are looking for a clear answer you should consider that the exponen= ts of a polarized function (orbital) are determined in a basis set by = "adapting" the parameters of the higher corresponding orbital.  Exact= ly how this is done,  I think it has to do with the primitive= GTOs. As Amy and the others said, it depends on the application or method = chosen, but in a SCF calculation the set of basis function is chosen  = resulting in the optimized set of exponents, using the parameters of the hi= gher energy orbitals.
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=20 Sergio
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=20 =C2=A0

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=20 ----- = Original Message -----

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=20 From: = Gustavo L.C. Moura gustavo.moura*ufpe.br

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=20 Sent: = 08/31/12 08:47 PM

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=20 To: Ma= nzetti, Sergio

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=20 Subjec= t: CCL: Polarization Basis Functions

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Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura~!~ufpe.br]=20
Dear CCL Readers,=20
	How are the exponents of the polarization functions determined in a basis =
set?=20
	Taking carbon as an example, I know that we may determine the exponents of=
 the s and p basis functions through the minimization of the electronic ene=
rgy of an atomic calculation. But, how to determine the exponents of the d,=
 or even f, basis functions if they do not contribute to the energy of the =
isolated atom?=20
	I apologize if this question sounds too basic, but I failed to find an ans=
wer to this question in the internet or in my books.=20
	Thank you very much in advance for helping me with this question.=20
	Sincerely yours,=20
				Gustavo L.C. Moura=20



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=20 --========GMXBoundary167031346491834444519-- From owner-chemistry@ccl.net Sat Sep 1 12:48:01 2012 From: "Jan Jensen jhjensen(a)chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: August issue Message-Id: <-47518-120901040051-7021-8LoNnXncMz19q15ugK+o1g*o*server.ccl.net> X-Original-From: "Jan Jensen" Date: Sat, 1 Sep 2012 04:00:50 -0400 Sent to CCL by: "Jan Jensen" [jhjensen=-=chem.ku.dk] The August issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2012_08_01_archive.html CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here. Table of content for this issue features contributions from CCH editors Steven Bachrach, Victor Guallar, and Jan Jensen: Effect of Hydrogen Bonds on pKa Values: Importance of Networking http://www.compchemhighlights.org/2012/08/effect-of-hydrogen-bonds-on-pka-values.html Refinement of protein structure homology models via long, all-atom molecular dynamics simulations http://www.compchemhighlights.org/2012/08/refinement-of-protein-structure.html Transition states of native and drug-resistant HIV-1 protease are the same http://www.compchemhighlights.org/2012/08/transition-states-of-native-and-drug.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html