If you have comments regarding the book, correction of errors,
additional material or references you feel would be useful, please let
me know (icc@dou.dk).
Additions last updated Jun. 12 - 2006
Current list over additions:
Trygve Helgaker, Poul Jørgensen and Jeppe Olsen have a new text book which treats all standard Ab Initio methods (HF, MCSCF, CI, CC, PT, basis sets) in a very comprehensive way: Molecular Electronic-Structure Theory.
Christopher Cramer has a related book: "Essentails of Computational Chemistry".
David Young has a related book: "Computational Chemistry".
Jonathan M. Goodman has a related book: "Chemical Applications of Molecular Modelling".
"Exploring aspects of computational chemistry: concepts and exercises" is a related book in the same area.
"Encyclopedia of Computational Chemistry" contains a wealth of useful information.
Chapter 2: Force Field Methods.
For some new developments in inclusion of polarization effects (i.e. many-body electrostatics) in force fields, see J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, R. A. Friesner,
J. Chem. Phys. 110 (1999) 741.
An updated description of the GROMOS force field/program has been published: J. Phys. Chem. A 103 (1999) 3596.
Chapter 3: Electronic Structure Theory.
Brian Sutcliffe has a review on the separation of electronic and nuclear motions (Born-Oppenheimer approximation) in Adv. Chem. Phys. 114 (2000) 1-123.
For a comparison of different linear scaling methods for achieving SCF solutions, see A.D. Daniels, G. E. Scuseria J. Chem. Phys.110 (1999) 1321.
Matt Challacombe has a web page on linear scaling methods.
The use of fractional occupation numbers for improving SCF convergence: A. D. Rabuck, G. E. Scuseria J. Chem. Phys. 110 (1999) 695.
Chapter 4: Electron Correlation.
M. W. Schmidt and M. S. Gordon have a nice review of MCSCF methods in Annu. Rev. Phys. Chem. 49 (1998) 233.
C. D. Sherrill and H. F. Schaefer III have a nice review of CI methods in Adv. Quant. Chem. 34 (1999) 143.
The T1-diagnostic for evaluating the quality of a CCSD wave function has been shown to be dependent
on the number of electrons, and two new diagnostics for MP2 and CCSD, denoted D1(MP2)
and D1(CCSD) have been defined: C. L. Janssen, I. M. B. Nielsen, Chem. Phys. Lett. 290 (1998) 423.
Two additional tests for wave function quality has been proposed: D2(MP2) and D2(CCSD): I. M. B. Nielsen, C. L. Janssen Chem. Phys. Lett. 310 (1999) 568.
P. Y. Ayala and G. E. Scuseria have developed CC and MP2 methods which displays linear scaling with system size, J. Chem. Phys. 111 (1999) 8330,
M. Schutz, G. Hetzer and H.-J. Werner have developed a local MP2 method which displays near linear scaling with system size, J. Chem. Phys. 111 (1999) 5691.
Chapter 5: Basis Sets.
The use of isodesmic reactions for improving the performance of G2 extrapolation procedures: J. Chem. Phys. 106 (1997) 6764.
A new Gaussian-3 composite model has been proposed which reduces the MAD error to 1.0 kcal/mol (from 1.5 kcal/mol with the G2 method): L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople, J. Chem. Phys. 109 (1998) 7764.
Martin and Oliveira have proposed two new composite models (W1 and W2), which are able to calculate heats of formation with MAD errors of 0.30 and 0.23 kcal/mol, respectively: J. Chem. Phys. 111 (1999) 1843.
The performance of various CBS extrapolation procedures: J. Chem. Phys. 108 (1998) 692.
The exponential convergence of the Hartree-Fock energy with respect to basis set size has been explicitly demonstrated: J. Chem. Phys. 110 (1999) 6601. and Theo. Chim. Acc. 104 (2000) 484
The EMSL Gaussian basis set order form is
a good place for obtaining a variety of basis sets.
Chapter 6: Density Functional Theory.
Additional reference for deriving DFT functionals from ab initio data: J. Chem. Phys. 108 (1998) 2545.
R. Stowasser and R. Hoffmann have some thoughts on the importance of DFT orbitals and eigenvalues, J. Am. Chem. Soc. 121 (1999) 3414.
Chapter 7: Valence Bond Methods.
Chapter 8: Relativistic Methods.
Dyall and van Lenthe have generalized the ZORA and FORA methods to IORA (Infinite Order Regular Approximation): J. Chem. Phys. 111 (1999) 1366.
The Darwin correction has been shown to converge as L-1 with respect to the highest angular momentum functions in the basis set. This is significantly slower than the correlation energy in non-relativistic theory: A. Halkier, T. Helgaker, W. Klopper, J. Olsen Chem. Phys. Lett. 319 (2000) 287.
Chapter 9: Wave Function Analysis.
P. Popelier has a new book on the AIM concept: Atoms in Molecules Pearson Education 1999.
Chapter 10: Molecular Properties.
A review of methods for calculating electrical non-linear properties: H. A. Kurtz, D. S. Dudis, Rev. Comp. Chem. 12 (1998) 241.
A review of methods for calculating NMR parameters: T. Helgaker,
M. Jaszuski, K. Ruud, Chem. Rev. 99 (1999) 293.
Chapter 11: Illustrating the Concepts.
Additional reference for CCSDT and CCSD(T) vibrational frequencies for O3 with cc-pVXZ basis sets (X = 2, 3, 4, 5): J. D. Watts, R. J. Bartlett, J. Chem. Phys. 108 (1998) 2511.
The NIST group has a list over molecules which are problematic at some particular levels of theory.
Chapter 12: Transition State Theory and Statistical Mechanics.
Other good books on reaction dynamics and transition state theory are:
R.G. Gilbert, S.C. Smith "Theory of Unimolecular and Recombination Reactions" Blackwells, 1989.
J. I. Steinfeld, J. S. Francisco, W. L. Hase "Chemical Kinetics and Dynamics" Prentice Hall, 1999 (second eds.).
B. K. Carpenter has a nice review of reactions displaying non-statistical product distribution: Angew. Chem. Int. Ed. Eng. 37 (1998) 3340.
He also has a web-site with more information.
Chapter 13: Change of Coordinate System.
Joseph W. Ochterski has a document describing in detail how frequencies are calculated in Gaussian.
Chapter 14: Optimization Techniques.
A new method for global optimization based on deformation of the original surface, called
Bad Derivative Method, has been proposed: I. Andricioaei, J. E. Straub, J. Comp. Chem. 19 (1998) 1445.
Baker and Pulay have shown that inverse distance coordinates in combination with delocalized internal coordinates are very efficient for optimization of molecular clusters: J. Comp. Chem. 21 (2000) 69.
Chapter 15: Qualitative Theories.
Chapter 16: Simulations, Time Dependent Methods and Solvation Models.
A good review of methods for calculating free energies: H. Meirovitch, Rev. Comp. Chem. 12 (1998) 1.
C. J. Cramer and D. G. Truhlar have a review on continuum solvation models: Chem. Rev. 99 (1999) 2161.
D. Frenkel and B. Smit have a web page in connection with their "Understanding Molecular Simulation: From Algorithms to Applications" book.