From owner-chemistry@ccl.net Thu May 31 04:58:01 2007 From: "Xavier Assfeld Xavier.Assfeld{:}cbt.uhp-nancy.fr" To: CCL Subject: CCL: A Comprehensive book on theoretical chemistry Message-Id: <-34379-070531044009-23870-Kn5tvvLo2yEB7J+OeKym0Q * server.ccl.net> X-Original-From: "Xavier Assfeld" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 31 May 2007 10:00:10 +0200 MIME-Version: 1.0 Sent to CCL by: "Xavier Assfeld" [Xavier.Assfeld * cbt.uhp-nancy.fr] Hey, If you are looking for a good book, look at: Ideas of Quantum Chemistry by Lucjan Piela. http://www.elsevier.com/wps/find/bookdescription.cws_home/708726/description #description Pr. Xavier Assfeld Chimie et Biochimie Théoriques, UMR 7565 BP 239, Faculté des Sciences et Techniques 54506 Vandoeuvre-lès-Nancy Cedex, France Xavier.Assfeld+/-cbt.uhp-nancy.fr From owner-chemistry@ccl.net Thu May 31 05:36:01 2007 From: "Ramon Crehuet rcsqtc+/-iiqab.csic.es" To: CCL Subject: CCL: A Comprehensive book on theoretical chemistry Message-Id: <-34380-070530110053-1178-I+IpyBfPZJZgo7cmBTvyQA^server.ccl.net> X-Original-From: Ramon Crehuet Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-1 Date: Wed, 30 May 2007 16:02:00 +0200 MIME-Version: 1.0 Sent to CCL by: Ramon Crehuet [rcsqtc:iiqab.csic.es] Hi,
I would also suggest: "An introduction to Theoretical Chemistry" by Jack Simons. In terms of quantum methods it has less coverage than most of the titles that have been suggested, but it includes some basics of statistical mechanics and chemical dynamics that are also useful to most theoretical chemists.
cheers,
Ramon

En/na Wai-To Chan chan_+_curl.gkcl.yorku.ca ha escrit:

Sent to CCL by: Wai-To Chan [chan**curl.gkcl.yorku.ca]
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
Hi,
 I am a senior pharmacy undergrad, Minia, Egypt. I am studting theoretical
 chemistry independently as I hope I pursue my PhD research in it.
 I am currently studying books like Introduction to Computational Chemistry,
 Frank Jensen, Essentials of Computational Chemistry, Christopher Cramer, and
 some web material.
 I am really looking for a book that provides a comprehensive view on
 computational techniques and methods, including essentials of theory and
 formalism, in addition to exercises and worked examples, meaningly, a book that
 helps me teach myself the subjet. Noteworthy, I have already get a good
 knowledge base in math, Computer Science and quantum mechanics, in addition to
 the fundamentals of the electronic structure theory.
 thanks in advance

 
                                                              

For some years one might expect a BSc holder graduating from a 'standard'
chemistry program in a decent North American university to possess a familarity
of the basics in theoretical chemistry at the level of the quantum chemistry textbook
by Levine and the statistical thermodynamics text by McQuarrie.
In my own schooling other courses outside chemistry which I consider
important to post-graduate research include Fortran programming,
differential equations and vector calculus. To this day I still kick myself for
not taking any 2nd year physics courses in E&M and special relativity.

In reality standard varies. Nowadays advanced physical
chemistry courses in statistical mechanics and quantum chemistry
are seldom required in a typical chemistry curriculum
Here in Canada I've seen people who had no difficulties
completing a phd in the field of computational quantum chemistry
without any formal schooling in quantum chemistry beyond McQuarrie's
introductory text and without writing a single line of code.
So if you have a good basic knowledge of quantum chemistry
at a level comparable to Levine, Pilar or John Lowe you are
already reasonably well equipped for graduate studies by the
standard here.

My impression is that theoretical chemistry research has attained a
level of maturity in the field of the application of quantum chemistry
such that a rigorous study of the fundamentals is not always absolutely
essential although some exposure is certainly desirable. I would suggest
you to tailor your study to the area of interest you intend to pursue.

Suppose you are looking to graduate research in methodological developments
in electronic structure theory and you want to engage in the coding of
a sophisticated ccsd(t) method in a quantum chemistry package.
In such case a mastery of the theries beyond elementary quantum chemistry text
in a book like "Methods of molecular quantum mechanics" by Roy McWeeny
(which includes extensive problem sets) should be very helpful.
If on the other hand you are interested in
something less theoretical say a project that involves
applying theory to biochemistry you might be more concerned with
the aspects of the execution of various quantum chemistry
softwares. The level of understanding of the background theory required really
depends on the nature of your research. In computational
quantum chemistry research it is usually an understanding of Pople's
model chemistry rather than the underlying mathematics of the model employed that enables
a laboratory chemist to obtain and interpret the computational results.
Chance is you have more to worry about understanding the chemistry than
the theory you are applying.

Your choice of Jensen and Cramer for your self-study seems fine.
It may be prudent if you can supplement your study through running computations with
a quantum chemistry program such as GAMESS. Experience in the implementation
of free quantum chemistry software in Linux should help you to prepare for future
research. You could for instance install GAMESS on a
PC and use the program to try out some problems described in a quantum chemistry
text. You can also learn to install other useful (and free) softwares such as MOLDEN
for the visualization of output files from running GAMESS.

There are other areas in theoretical chemistry which place less emphasis on
quantum chemistry. I don't think there is any single comprehensive theoretical
chemistry that will give you an overview of the entire field. However you may
take a look on "Quantum Mechanics in Chemistry" by George Schatz and Mark Ratner.
This textbook is unique in that it cover concepts other than those of quantum
chemistry and should provide a good starting point if you want
to pursue research in areas that deal with chemical dynamics.

Wai-To ChanE-mail to subscribers: CHEMISTRY~~ccl.net or use:
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