From owner-chemistry@ccl.net Sun Apr 9 04:48:01 2006 From: "Eric Scerri scerri%x%chem.ucla.edu" To: CCL Subject: CCL: Philosophy of Chemistry - Synthesis of a New Discipline Message-Id: <-31461-060409015345-9072-MQgnC8FCWPDyEi4SXEjAGQ()server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-3-898606031 Date: Sat, 8 Apr 2006 22:54:06 -0700 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri#chem.ucla.edu] --Apple-Mail-3-898606031 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed of possible interest to list members: > from the prestigious Boston Studies in the Philosophy of Science Series published by Springer. The Philosophy of Chemistry: Synthesis of a New Discipline Edited by Davis Baird, University of South Carolina Eric Scerri, University of California at Los Angeles =20= Lee McIntyre, Boston =20= University Table of Contents Section 1. Chemistry and the Philosophy of Chemistry Chapter 1, Davis Baird, Lee McIntyre, Eric Scerri, =93By Way of =20= an Introduction: The Overwhelming Invisibility of Chemistry=94 Chapter 2, Joachim Schummer, =93The Philosophy of Chemistry: =20 =46rom Infancy Toward Maturity=94 Section 2. Chemistry and the History and Philosophy of Science Chapter 3, Paul Needham, =93Aristotle=92s Theory of Chemical =20 Reaction and Chemical Substances=94 Chapter 4, Jaap van Brakel, =93Kant=92s Legacy for the Philosophy = =20 of Chemistry=94 Section 3. Chemistry and Current Philosophy of Science Chapter 5, Otto Ted Benfey, =93The Conceptual Structure of the =20= Sciences: Reemergence of the Human Dimension=94 Chapter 6, Eric Scerri, =93Normative and Descriptive Philosophy =20= of Science and the Role of Chemistry=94 Chapter 7, Johannes Hunger, =93How Classical Models of =20 Explanation Fail to Cope with Chemistry=97The Case of Molecular = Modeling=94 Chapter 8, Jeffrey Kovac, =93Professional Ethics in Science=94 Section 4. Chemistry and Physics Chapter 9, Robin Hendry, =93Is There Downward Causation in =20 Chemistry?=94 Chapter 10, G. K. Vemulapalli, =93Physics in the Crucible of =20 Chemistry=94 Section 5. Chemical Theory and Foundational Questions Chapter 11, Joseph Early, =93Some Philosophical Implications of =20= Chemical Symmetry=94 Chapter 12, Ray Hefferlin, =93The Periodic Systems of Molecules: =20= Presuppositions, Problems and Prospects=94 Chapter 13, Jack Woodyard, =93A New Paradigm for Sch=F6dinger and = =20 Kohn=94 Section 6. Chemistry and its Tools of Representation Chapter 14, Ann Johnson, =93Virtual Tools: The Epistemological =20= and Social Issues Computer-Aided Chemical Process Design=94 Chapter 15, Sara Vollmer, =93Space in Molecular Representations; =20= Or How Pictures Represent Objects=94 Chapter 16, Daniel Rothbart and John Schreifels, =93Visualizing =20= Instrumental Techniques of Surface Chemistry=94 Section 7. Chemistry and Ontology Chapter 17, Nalini Bhushan, =93Are Chemical Kinds Natural Kinds?=94= Chapter 18, Michael Weisberg, =93Water is Not H2O=94 Chapter 19, Alfred Nordmann, =93=46rom Metaphysics to = Metachemistry=94 -------- Dr. Eric Scerri Department of Chemistry & Biochemistry, Charles Young Drive, Los Angeles, CA 90095. 310 206 7443 fax: 310 206 2061 UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/scerri/ Editor of Foundations of Chemistry, http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70-35545882-=20= detailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArticles,=20= 00.html International Society for the Philosophy of Chemistry, http://ispc.sas.upenn.edu/ --Apple-Mail-3-898606031 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=WINDOWS-1252

of possible = interest to list members:

from the = prestigious=A0

Boston Studies in the Philosophy of = Science Series

published by = Springer.

The = Philosophy of Chemistry:
Synthesis = of a New Discipline

=A0

Edited by

Davis Baird, = University of South Carolina

Eric Scerri, University of California at Los = Angeles

=A0 =A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 = =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0= =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 =A0=A0 = =A0Lee McIntyre, Boston University

=A0

Table of Contents

=A0

=A0=A0=A0=A0=A0=A0= =A0=A0 Section 1. Chemistry and the Philosophy of = Chemistry

=A0=A0=A0=A0=A0 Chapter 1, Davis Baird, Lee = McIntyre, Eric Scerri, =93By Way of an Introduction: The Overwhelming = Invisibility of Chemistry=94

=A0=A0=A0=A0=A0 Chapter 2, Joachim Schummer, =93The = Philosophy of Chemistry: =46rom Infancy Toward Maturity=94

=A0=A0=A0=A0=A0=A0=A0=A0 Section 2. = Chemistry and the History and Philosophy = of=A0Science

=A0=A0=A0=A0=A0 Chapter 3, Paul Needham, = =93Aristotle=92s Theory of Chemical Reaction and Chemical = Substances=94

=A0=A0=A0=A0=A0= Chapter 4, Jaap van Brakel, =93Kant=92s Legacy for the Philosophy of = Chemistry=94

=A0=A0=A0=A0=A0=A0=A0=A0 Section 3. = Chemistry and Current Philosophy of Science

=A0=A0=A0=A0=A0 Chapter 5, Otto = Ted Benfey, =93The Conceptual Structure of the Sciences: Reemergence of = the Human Dimension=94

=A0=A0=A0= =A0=A0 Chapter 6, Eric Scerri, =93Normative and Descriptive Philosophy = of Science and the Role of Chemistry=94

=A0=A0=A0=A0=A0 Chapter 7, Johannes Hunger, =93How = Classical Models of Explanation Fail to Cope with Chemistry=97The Case = of Molecular Modeling=94

=A0=A0=A0= =A0=A0 Chapter 8, Jeffrey Kovac, =93Professional Ethics in = Science=94

=A0=A0=A0=A0=A0=A0=A0=A0 Section 4. = Chemistry and Physics

=A0=A0=A0=A0=A0 Chapter 9, Robin Hendry, =93Is There = Downward Causation in Chemistry?=94

=A0=A0=A0=A0=A0 Chapter 10, G. K. Vemulapalli, = =93Physics in the Crucible of Chemistry=94

=A0=A0=A0=A0=A0=A0= =A0=A0 Section 5. Chemical Theory and Foundational = Questions

=A0=A0=A0=A0=A0 Chapter 11, Joseph Early, =93Some = Philosophical Implications of Chemical Symmetry=94

=A0=A0=A0=A0=A0 Chapter 12, Ray = Hefferlin, =93The Periodic Systems of Molecules: Presuppositions, = Problems and Prospects=94

=A0=A0=A0= =A0=A0 Chapter 13, Jack Woodyard, =93A New Paradigm for Sch=F6dinger and = Kohn=94

=A0=A0=A0=A0=A0=A0=A0=A0 Section 6. = Chemistry and its Tools of Representation

=A0=A0=A0=A0=A0 Chapter 14, Ann = Johnson, =93Virtual Tools: The Epistemological and Social Issues = Computer-Aided Chemical Process Design=94

=A0=A0=A0=A0=A0 Chapter 15, Sara Vollmer, =93Space = in Molecular Representations; Or How Pictures Represent Objects=94

=A0=A0=A0=A0=A0 Chapter 16, = Daniel Rothbart and John Schreifels, =93Visualizing Instrumental = Techniques of Surface Chemistry=94

=A0=A0=A0=A0=A0=A0= =A0=A0 Section 7. Chemistry and Ontology

=A0=A0=A0=A0=A0 Chapter 17, = Nalini Bhushan, =93Are Chemical Kinds Natural Kinds?=94

=A0=A0=A0=A0=A0 Chapter 18, Michael = Weisberg, =93Water is Not H2O=94

=A0=A0=A0=A0=A0 Chapter 19, Alfred Nordmann, =93=46rom= Metaphysics to Metachemistry=94

=A0
--------

Dr. Eric = Scerri
Department of Chemistry & = Biochemistry,
Charles Young Drive,
Los = Angeles,
CA 90095.

310 206 7443
fax: = 310 206 2061

UCLA faculty web page:=A0=A0=A0=




= --Apple-Mail-3-898606031-- From owner-chemistry@ccl.net Sun Apr 9 17:11:01 2006 From: "Gonzalo Jimenez Oses gonzalo.jimenez]*[dq.unirioja.es" To: CCL Subject: CCL:G: single proton calculation with DFT Message-Id: <-31462-060409170937-20700-fV4R8CxEwlVrfle3iJseDw!=!server.ccl.net> X-Original-From: "Gonzalo Jimenez Oses" Date: Sun, 9 Apr 2006 17:09:34 -0400 Sent to CCL by: "Gonzalo Jimenez Oses" [gonzalo.jimenez{=}dq.unirioja.es] Dear CLL'ers, Maybe my question is somewhat naive, but I have encountered some unexpected errors when evaluating one single proton energy using DFT methods, particularly with b3lyp, whereas Hartree-Fock method gives no errors. Here is the last part of my G03 output after the l502 link crashes: ------------------------- The electronic state of the initial guess is 1-A1G. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 426535. Integral accuracy reduced to 1.0D-05 until final iterations. MOs to be used but not provided to CalDFT. Error termination via Lnk1e in C:\G03W\l502.exe at Sun Apr 09 22:58:41 2006. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 ------------------------- Could you please shed some light into this question, please?. On the oher hand, I wish to gratefully thank Prof. Chris Cramer for his quick and valuable answer regarding multipole moments and PCM solvation energy. Thank you all, Gonzalo