From chemistry-request@ccl.net Sat May 15 13:08:55 2004 Received: from smtp.prodigy.net.mx (nlpproxy07.prodigy.net.mx [148.235.52.27]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4FI8sdH015041 for ; Sat, 15 May 2004 13:08:54 -0500 Disposition-notification-to: daniel.glossman|at|cimav.edu.mx Received: from laquicom (dsl-201-129-164-192.prod-infinitum.com.mx [201.129.164.192]) by smtp.prodigy.net.mx (iPlanet Messaging Server 5.2 HotFix 1.21 (built Sep 8 2003)) with ESMTP id <0HXR00675OCUKS|at|smtp.prodigy.net.mx>; Sat, 15 May 2004 12:53:26 -0500 (CDT) Date: Sat, 15 May 2004 11:53:51 -0600 From: "Dr. Daniel Glossman-Mitnik" Subject: CCL:O3LYP functional in Gaussian 03 Sender: Daniel Glossman Mitnik To: elewars|at|trentu.cA Cc: chemistry|at|ccl.net Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Mailer: Microsoft Outlook, Build 10.0.6626 Content-type: multipart/mixed; boundary="----=_NextPart_000_0000_01C43A73.4A715D50" Importance: Normal X-Priority: 3 (Normal) X-MSMail-priority: Normal X-Spam-Status: No, hits=2.9 required=7.5 tests=COMBINED_FROM,MY_DSL autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C43A73.4A715D50 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Errol: Please note that my last name is Glossman-Mitnik, not Mitnik, but you = can=20 call me Daniel. I am including an archive with the references I have about O3LYP. I have = not tested it myself, but I have only Dr. Daniel Glossman-Mitnikgiven a = clue of how to use it in Gaussian 03. Best regards Daniel=20 *************************************************************************= *** Dr. Daniel Glossman-Mitnik CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC QCOSMO - Grupo de Qu=EDmica Computacional y Simulaci=F3n Molecular Miguel de Cervantes 120 - Complejo Industrial Chihuahua Chihuahua, Chih. 31109 - M=C9XICO Tel.: (52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman|at|cimav.edu.mx dglossman|at|prodigy.net.mx P=E1gina WEB: http://www.cimav.edu.mx http://www.qcosmo.org *************************************************************************= *** -----Mensaje original----- De: Errol Lewars [mailto:elewars|at|trentu.cA]=20 Enviado el: S=E1bado, 15 de Mayo de 2004 09:48 a.m. Para: Dr. Daniel Glossman-Mitnik Asunto: Re: CCL:O3LYP functional in Gaussian 03 2004 May 15 Dear Dr Mitnik, have you a reference to the O3LYP functional? What is it especially good = for? Thank you. E. Lewars =3D=3D=3D=3D Dr. Daniel Glossman-Mitnik wrote: > Dear Phung Quan: > > =20 > > If you want to use the O3LYP functional in Gaussian03, you must = include > > IOp(3/74=3D-24) in your route. Please note the minus sign. This=20 > automatically > > set the coefficients. You will need to also include the desired basis=20 > set in > > order to build the model chemistry. > > =20 > > Best regards > > =20 > > Dr. Daniel Glossman-Mitnik > > =20 > > *************************************************************************= *** ********************** > > Dr. Daniel Glossman-Mitnik > > =20 > > CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC > > QCOSMO - Grupo de Qu=EDmica Computacional, Simulaci=F3n y Modelado = Molecular > > Miguel de Cervantes 120 - Complejo Industrial Chihuahua > > Chihuahua, Chih. 31109 - MEXICO > > Tel=E9fono: (52) 614 4391151 FAX: (52) 614 = 4391112 > > E-mail: daniel.glossman|at|cimav.edu.mx=20 > dglossman|at|prodigy.net.mx=20 > =20 > > P=E1gina WEB: http://www.cimav.edu.mx http://www.qcosmo.org > > *************************************************************************= *** ***********************=20 > > =20 > ------=_NextPart_000_0000_01C43A73.4A715D50 Content-Type: application/msword; name="references.rtf" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="references.rtf" {\rtf1\ansi \deff4\deflang1033=0A= {\fonttbl=0A= {\f1\froman\fcharset0\fprq2 Arial;}=0A= {\f2\fmodern\fcharset0\fprq1 Courier;}=0A= {\f3\ftech\fcharset2\fprq2 Symbol;}=0A= }=0A= \fs20\pard\ql\li3400\fi-3400\tx3400 Research Topic task started on Sat = May 15, 2004 at 11:20 AM \par \par \pard\ql\li3400\fi-3400\tx3400 2 = Research Topic candidates were identified in CAPLUS and MEDLINE. \par =0A= \par =0A= using the phrase "O3LYP" \par \par \pard\ql\li3400\fi-3400\tx3400 = Selected 2 of 2 candidate topics. \par \pard\ql\li3400\fi-3400\tx3400 6 = references were found containing {\b"O3LYP"} as entered. \par = \pard\ql\li3400\fi-3400\tx3400 6 references were found containing the = concept {\b"O3LYP"}. \par \par \pard\ql\li3400\fi-3400\tx3400 = Copyrights: \par =0A= \par \pard\ql\li3400\fi-3400\tx3400 Copyright 2003 ACS (The UK patent = material in this product/service is UK Crown copyright and is made = available with permission. (C) Crown Copyright. The French (FR) patent = material in this product/service is made available from Institut = National de la Propriete Industrielle (INPI).) for database CAPLUS \par = \pard\ql\li3400\fi-3400\tx3400 Produced by the U.S. National Library of = Medicine for database MEDLINE \par \pard\ql\li3400\fi-3400\tx3400 = Copyright 2003 ACS (Some records contain information from GenBank(R). = See also: Benson D.A., Karsch-Mizrachi I., Lipman D.J., Ostell J., Rapp = B.A., Wheeler D.L. Genbank. Nucl. Acids Res. 28(1):15-18 (2000). = Property values tagged with IC are from the ZIC/VINITI data file = provided by InfoChem.) for database REGISTRY \par = \pard\ql\li3400\fi-3400\tx3400 Copyright 2003 ACS (Some records from = 1974 to 1991 are derived from the ZIC/VINITI data file provided by = InfoChem. Some records are produced using some INPI data from the period = prior to 1986.) for database CASREACT \par = \pard\ql\li3400\fi-3400\tx3400 Copyright 2003 ACS for databases = CHEMCATS and CHEMLIST \par \par \par\pard = \fs20{\pard\ql\li0\fi0\tx383\tx2122\tx3491\tx4872\tx5256\tx7200 =0A= {\b Bibliographic Information\par =0A= \par =0A= }{\b The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for = the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers.} = {\b } Guner, Vildan A.; Khuong, Kelli S.; Houk, K. N.; Chuma, = Anthony; Pulay, Peter. Department of Chemistry and Biochemistry, = University of California, Los Angeles, CA, USA. Journal of = Physical Chemistry A (2004), 108(15), 2959-2965. CODEN: JPCAFH = ISSN: 1089-5639. Journal written in English. AN 2004:205532 = CAPLUS (Copyright 2004 ACS on SciFinder (R)) {\b \par =0A= \par =0A= Abstract\par =0A= \par =0A= }The performance of two local exchange functionals, OLYP and O3LYP, = developed by Handy and Cohen (Mol. Phys. 2001, 99, 403), has been = assessed for predicting activation barriers and reaction energies for a = set of eleven pericyclic reactions for which exptl. data are well = established. The results are compared to B3LYP and CBS-QB3 results = previously reported (Guner et al. J. Phys. Chem. A 2003, 107, 11445).}=0A= \par =0A= \par \fs20{\pard\ql\li0\fi0\tx383\tx2122\tx3491\tx4872\tx5256\tx7200 =0A= {\b Bibliographic Information\par =0A= \par =0A= }{\b Tests of second-generation and third-generation density functionals = for thermochemical kinetics.} {\b } Zhao, Yan; Pu, Jingzhi; Lynch, = Benjamin J.; Truhlar, Donald G. Department of Chemistry and = Supercomputing Institute, University of Minnesota, Minneapolis, USA. = Physical Chemistry Chemical Physics (2004), 6(4), 673-676. CODEN: = PPCPFQ ISSN: 1463-9076. Journal written in English. AN 2004:108410 = CAPLUS (Copyright 2004 ACS on SciFinder (R)) {\b \par =0A= \par =0A= Abstract\par =0A= \par =0A= }We report tests of second- and third-generation d. functionals, for = pure d. functional theory (DFT) and hybrid DFT, against the BH6 = representative barrier height database and the AE6 representative = atomization energy database, with augmented, polarized double and triple = zeta basis sets. The pure DFT methods tested are G96LYP, BB95, PBE, = mPWPW91, VSXC, HCTH, OLYP, and OPW91 and the hybrid DFT methods tested = are B1B95, PBE0, mPW1PW91, B97-1, B98, MPW1K, B97-2, and O3LYP. The = performance of these methods is tested against each other as well as = against first-generation methods (BP86, BLYP, PW91, B3PW91, and B3LYP). = We conclude that the overall performance of the second-generation DFT = methods is considerably better than the first-generation methods. The = MPW1K method is very good for barrier height calcns., and none of the = pure DFT methods outperforms any of the hybrid DFT methods for kinetics. = The B1B95, VSXC, B98, OLYP and O3LYP methods perform best for = atomization energies. Using a mean mean unsigned error criterion (MMUE) = that involves two sizes of basis sets (both with polarization and = diffuse functions) and avs. mean unsigned errors in barrier heights and = in atomization energy per bond, we find that VSXC has the best = performance among pure functionals, and B97-2, MPW1K, and B1B95 have the = best performance of all hybrid functionals tested.}=0A= \par =0A= \par \fs20{\pard\ql\li0\fi0\tx383\tx2122\tx3491\tx4872\tx5256\tx7200 =0A= {\b Bibliographic Information\par =0A= \par =0A= }{\b Assessment of the OLYP and O3LYP density functionals for first-row = transition metals.} {\b } Baker, Jon; Pulay, Peter. Department of = Chemistry, University of Arkansas, Fayetteville, AR, USA. Journal = of Computational Chemistry (2003), 24(10), 1184-1191. CODEN: JCCHDD = ISSN: 0192-8651. Journal written in English. CAN 139:202747 AN = 2003:543936 CAPLUS (Copyright 2004 ACS on SciFinder (R)) {\b \par =0A= \par =0A= Abstract\par =0A= \par =0A= }We have investigated the performance of the OLYP and O3LYP d. = functionals for predicting at. excitation energies and ionization = potentials, and bond dissocn. energies, geometries, and vibrational = frequencies for selected first-row transition metal compds., including = hydrides (MH) and singly charged methylene and Me cations. The OLYP and = O3LYP functionals are similar to the well-known BLYP and B3LYP = functionals, resp., but use a new optimized exchange functional (OPTX) = developed by Handy and Cohen (Mol Phys 2001, 99, 403) in place of the = std. B88 exchange. A previous study by us on org. reactions (J Chem = Phys 2002, 117, 1331) indicated that both OLYP and O3LYP gave results = for heats of reaction and barrier heights that were overall superior to = those using the popular B3LYP functional. For transition metals, = however, although OLYP is overall superior to BLYP for mol. calcns., it = is inferior to B3LYP. O3LYP provides results for mols. of about the = same quality as B3LYP. For at. excitation and 4s ionization energies, = unless relativistic effects are included, OLYP and O3LYP are clearly = worse than both BYLP and B3LYP. There is thus no real incentive to use = either OLYP or O3LYP in place of B3LYP for calcns. involving first-row = transition metals.}=0A= \par =0A= \par \fs20{\pard\ql\li0\fi0\tx383\tx2122\tx3491\tx4872\tx5256\tx7200 =0A= {\b Bibliographic Information\par =0A= \par =0A= }{\b Assessment of the Handy-Cohen optimized exchange density functional = for organic reactions.} {\b } Baker, Jon; Pulay, Peter. Department = of Chemistry, University of Arkansas, Fayetteville, AR, USA. = Journal of Chemical Physics (2002), 117(4), 1441-1449. CODEN: JCPSA6 = ISSN: 0021-9606. Journal written in English. CAN 137:337475 AN = 2002:528109 CAPLUS (Copyright 2004 ACS on SciFinder (R)) {\b \par =0A= \par =0A= Abstract\par =0A= \par =0A= }The authors have studied the performance of the new optimized exchange = functional (OPTX) developed by Handy and Cohen [Mol. Phys. 99, = 403(2001)] for predicting geometries, heats of reaction, and barrier = heights for twelve org. reactions (six closed-shell and six radical). = OPTX was used in conjunction with, among others, the known Lee-Yang-Parr = (LYP) correlational functional to form two new functionals, OLYP and = O3LYP. These are similar to the well-established BLYP and B3LYP = functionals, resp., with OPTX replacing the std. Becke exchange = functional, B88. Results strongly support claims made by their = developers that OLYP is superior to BLYP, and essentially renders it = obsolete. The computed OLYP heats of reaction, barrier heights, and = even mol. geometries (with larger basis sets), are comparable with, if = not better than, the corresponding B3LYP values. The O3LYP functional = is overall better than B3LYP, albeit not by much. Both OLYP and O3LYP = are among the best functionals currently available; the performance of = OLYP in particular is noteworthy given that this functional includes no = exact exchange.}=0A= \par =0A= \par \fs20{\pard\ql\li0\fi0\tx383\tx2122\tx3491\tx4872\tx5256\tx7200 =0A= {\b Bibliographic Information\par =0A= \par =0A= }{\b Dynamic correlation.} {\b } Cohen, Aron J.; Handy, Nicholas C. = Department of Chemistry, University of Cambridge, Cambridge, UK. = Molecular Physics (2001), 99(7), 607-615. CODEN: MOPHAM ISSN: = 0026-8976. Journal written in English. CAN 134:285753 AN = 2001:286286 CAPLUS (Copyright 2004 ACS on SciFinder (R)) {\b \par =0A= \par =0A= Abstract\par =0A= \par =0A= }From a knowledge of the Hartree-Fock and exact non-relativistic = energies of atoms, the correlation energy Ec, as defined by Lowdin, may = be calcd. For atoms this correlation is defined as dynamic correlation. = The sep. like-spin and unlike-spin contributions, Ec{\b\f3\fs20 = s}{\b\f3\fs20 s}, Ec{\b\f3\fs20 a}{\b\f3\fs20 b} may be calcd. as a sum = of pair energies from quantum chem.; we have used the unrestricted = Moller-Plesset second-order algorithm, and then scaled them to give Ec. = These three values may also be computed using dynamic correlation = functionals, with the Stoll partitioning. The VWN, LYP and P91 = functionals were studied for the atoms from H to Ar. Although the total = correlation energies of LYP and P91 are similar, only P91 gives a = semi-sensible breakdown into the Ec{\b\f3\fs20 s}{\b\f3\fs20 s} and = Ec{\b\f3\fs20 a}{\b\f3\fs20 b} components. It is immediately apparent = that a new functional, OPTC, derived from the P91 components as 0.6625 = {\b\f3\fs20 =B4} Ec{\b\f3\fs20 s}{\b\f3\fs20 s} + 1.1015 {\b\f3\fs20 = =B4} Ec{\b\f3\fs20 a}{\b\f3\fs20 b} is an improvement (its mean abs. = error is only 0.006 Eh). Using the recently introduced improved = exchange functional OPTX (obtained through a fit to the HF energies of = atoms), Kohn-Sham calcns. were performed on the atoms using the = OPT(=3DOPTX + OPTC) functional. The total energies have a mean abs. = error of 0.006 Eh. The study then moves to mols. First it is shown = that the dynamic correlation energy contribution to the dissocn. = energies is very similar (within 2 kcal mol-1 in most cases), whether it = is calcd. with LYP, P91 or OPTC. A calcn. is then made of the HF = contribution, the dynamic contribution through OPTC and the left-right = contribution through OPTX, to mol. binding. In many cases the sum = agrees with the obsd. value, but in some cases the prediction is = significantly in error, e.g. O2 is overbound by 10 kcal mol-1. Thus = either OPTX or OPTC or both are inadequate. An attempt was made to det. = improved local exchange and correlation functionals by fitting to both = at. and mol. data, but this was unsuccessful. The conclusion is that = the method is close to the limit of accuracy achievable from sep.\par =0A= optimized local exchange and correlation functionals. Finally, a new = hybrid functional O3LYP, which is a substantial improvement on B3LYP, is = presented.}=0A= \par =0A= \par \fs20{\pard\ql\li0\fi0 =0A= {\b Bibliographic Information}\par =0A= \par =0A= {\b Assessment of the OLYP and O3LYP density functionals for first-row = transition metals}. Baker Jon; Pulay Peter Department of = Chemistry, University of Arkansas, 115 Chemistry Building, Fayetteville, = Arkansas 72701, USA. baker|at|comp.uark.edu Journal of computational = chemistry (2003 Jul 30), 24(10), 1184-91. Journal code: 9878362. = ISSN:0192-8651. Journal; Article; (JOURNAL ARTICLE) written in = English. PubMed ID 12820125 AN 2003292168 MEDLINE (Copyright 2004 = U.S. National Library of Medicine on SciFinder (R))\par =0A= \par =0A= {\b Abstract}\par =0A= \par =0A= We have investigated the performance of the OLYP and O3LYP density = functionals for predicting atomic excitation energies and ionization = potentials, and bond dissociation energies, geometries, and vibrational = frequencies for selected first-row transition metal compounds, including = hydrides (MH) and singly charged methylene and methyl cations. The OLYP = and O3LYP functionals are similar to the well-known BLYP and B3LYP = functionals, respectively, but use a new optimized exchange functional = (OPTX) developed by Handy and Cohen (Mol Phys 2001, 99, 403) in place of = the standard B88 exchange. A previous study by us on organic reactions = (J Chem Phys 2002, 117, 1331) indicated that both OLYP and O3LYP gave = results for heats of reaction and barrier heights that were overall = superior to those using the popular B3LYP functional. For transition = metals, however, although OLYP is overall superior to BLYP for molecular = calculations, it is inferior to B3LYP. O3LYP provides results for = molecules of about the same quality as B3LYP. For atomic excitation and = 4s ionization energies, unless relativistic effects are included, OLYP = and O3LYP are clearly worse than both BLYP and B3LYP. There is thus no = real incentive to use either OLYP or O3LYP in place of B3LYP for = calculations involving first-row transition metals. Copyright 2003 = Wiley Periodicals, Inc. J Comput Chem 24: 1184-1191, 2003}=0A= \par =0A= \par \par }=0A= ------=_NextPart_000_0000_01C43A73.4A715D50--