Calculation exercises wanted - summary
Dear CCLers,
probably some of you are waiting for a summary of the answers I got to the
question I asked some days ago.
What I was looking for were good books and internet pages (or everything else)
with collections of paper-and-pencil exercises (and solutions, hopefully :-) )
concerning the following "advanced" topics in quantum chemistry:
- unrestricted Hartree-Fock
- configuration interaction
- Moeller-Plesset perturbation theory
- coupled-cluster methods
- density functional theory
I want to apply them in a training course (which accompanies some lectures) for
students with basic knowledge in quantum chemistry (Hartee-Fock etc.) that are
interested in the theoretical foundation and background of methods including
electron correlation.
Many thanks to:
- Samuel A. Abrash <sabrash # - at - # richmond.edu>
- Darko Babic <dbabic # - at - # rudjer.irb.hr>
- Emili Besalú <emili # - at - # stark.udg.es>
- Eduardo A. Castro (Cespi) <jubert # - at - # isis.unlp.edu.ar>
- Joseph G. Fripiat <Joseph.Fripiat # - at - # fundp.ac.be>
- Andreas Goeller <goeller # - at - # pc04.chemie.uni-jena.de>
- Alexander Klinsky <alex.klinsky # - at - # scientist.com>
- Rainer Koch <rainer.koch # - at - # uni-oldenburg.de>
- Gershom (Jan M.L.) Martin <comartin # - at - # wicc.weizmann.ac.il>
- Christian Mueck-Lichtenfeld <cml # - at - # uni-muenster.de>
- Barbara Murray <bmurray # - at - # jasper.uor.edu>
- Thomas Ritschel <ritschel # - at - # tc1.chem.uni-potsdam.de>
- Georg Schreckenbach <schrecke # - at - # t12.lanl.gov>
- Huub van Dam <h.j.j.vandam # - at - # dl.ac.uk>
- Shyam Vyas <svyas # - at - # msicam.co.uk>
- Brian Williams <williams # - at - # bucknell.edu>
- Richard Wood <dmpc # - at - # hugh.chem.uic.edu>
for help and to:
- Susan R. Atlas <susie # - at - # sapphire.phys.unm.edu>
- Luigi Cavallo <cavallo # - at - # chemna.dichi.unina.it>
- Hege Stroemsnes <hege # - at - # platina.chem.uit.no>
for interest (sorted by name; hopefully I don't forget anyone)!
I was really overwhelmed by the attention attributed to my question. Since this
e-mail would get quite long when I paste all the original answers together, I
simply list here the hints given to me. Although I was originally searching
for paper-and-pencil exercises, the listed sources deal partly with computer
exercises. Some books and internet pages were mentioned several times, so it
looks to me a little bit like a ranking of the most popular quantum chemistry
books and internet pages :-)
Hints to books and articles (sorted by first author):
- Jean-Marie Andre, David H. Mosley, Marie-Claude Andre, Benoit Champagne,
Enrico Clementi, Joseph G. Fripiat, Laurence Leherte, Lorenzo Pisani, Daniel
P. Vercauteren and Marjan Vracko, "Exploring Aspects of Computational
Chemistry: Concepts" and "Exploring Aspects of Computational
Chemistry:
Exercises", Presses Universitaires de Namur
- Emili Besalú and Ramon Carbó-Dorca, "Rayleigh-Schrödinger
Perturbation Theory
in Matrix Form", J. Chem. Educ. 75, No. 4, April 1998
- Foresman, Frisch, "Exploring chemistry with electronic structure
methods"
(tutorial booklet of the Gaussian people), Gaussian Inc., 1996
- G.H. Grant and W.G. Richards, "Computational Chemistry", Oxford
University
Press, Oxford, 1995
- Frank Jensen, "Introduction to Computational Chemistry", Wiley, 1999
(mentioned three times!!)
- Th. M. Klapötke and A. Schulz, "Quantenmechanische Methoden in
der Hauptgruppenchemie", Spektrum Verlag, 1996, ISBN 3-86025-277-1
- Eugene S. Kryachko and Eduardo V. Ludena, "Energy Density Functional
Theory
of Many-Electron Systems", Kluwer Academic Publishers, Dordrecht, 1990
- A.R. Leach, "Molecular Modeling: Principles and Applications",
Addison
Wesley Longman Limited, Essex, 1996
- Bjoern O. Roos (Ed.), "Lecture Notes in Quantum Chemistry" and
"Lecture
Notes in Quantum Chemistry II" (lecture notes of the European
Summerschool in
Quantum Chemistry (ESQC)), Lecture notes in Chemistry Vols. 58 and 64,
Springer Verlag, Berlin, 1992 and 1995 (mentioned two times!)
- Attila Szabo and Neil S. Ostlund, "Modern Quantum Chemistry. Introduction
to
Advanced Electronic Structure Theory", Dover or McGraw Hill, New York,
1996,
$14.00 (mentioned six times!!!)
- R. McWeeny, "Methods of Molecular Quantum Mechanics", 2nd Ed.,
Academic
Press, London 1992
Hints to internet pages (sorted alphabetically):
- http://bogense.chem.ou.dk/~icc/
- National Institute of Health page
- http://pollux.chem.umn.edu/~sullivan/8003/index.html
(Cramer's web page at the University of Minnesota in Minneapolis)
- http://www.auburn.edu/~youngd2/topics/contents.html
(mentioned two times!)
- http://www.chimie.fundp.ac.be/cta/eacc/eacc.html#EACC_ex
- http://www.msi.com/science/tech/qm/index.html
Since I was also active during the last days, until now I additionally found
the following books with paper-and-pencil exercises and partly also with
solutions (sorted by first author):
- P.W. Atkins and R.S. Friedman, "Molecular Quantum Mechanics", 3rd
Edn.,
Oxford University Press, Oxford 1997
- Ira N. Levine, "Quantum Chemistry", 4th Edn., Prentice-Hall
International
Inc., Englewood Cliffs, 1991
- Peter R. Surjan, "Second Quantized Approach to Quantum Chemistry",
Springer-Verlag, Berlin, 1989
- Lutz Zuelicke, "Quantenchemie", Vols. 1 and 2, VEB Deutscher Verlag
der
Wissenschaften and Dr. Alfred Huethig Verlag, Berlin and Heidelberg, 1973 and
1985
Now I have to go through all this material, look what I can find here, pick out
suitable exercises, give them to the students and solve them for my own, of
course :-) If anybody out there is interested in this further process (I think
it will last some weeks), please contact me directly.
Again many thanks to all who answered!
Best regards
Dipl.-Chem. Wibke Sudholt
Institute of Theoretical Chemistry
Heinrich-Heine-University
Duesseldorf, Germany
wibke # - at - # theochem.uni-duesseldorf.de