Essentials of Computational Chemistry

Known Typographical and Other Errors
Known Typographical and Other Errors in All Editions
(as of September 7, 2005)
Page/line/equation numbering refers to the 2nd edition {1st edition in curly braces if the material
appeared in the 1st edition}. If you find errors other than those listed below, do please send them to
the author (i.e., me)
Page Error
68
{61}
83
{77}
168
{156}
217
{205}
229
{215}
The following reference is missing: Luo, F., McBane, G. C.,
Kim, G., Giese, C. F., and Gentry, W. R. 1993. J. Chem.
Phys., 98, 3564.
In Eqs. (3.35) to (3.37) the dipole moment should be qr, not
q/r
The caption to Figure 6.1 should begin: "Behavior of ex
..." (i.e., not e x )
Eq. (7.24). The eigenvalue "a" on the r.h.s. should have a
subscript zero to indicate the ground state.
Lines 3 to 6 {17 to 20}. Two sentences should be changed to
read: Thus, if we apply this formula to going from an (s,p,d)
saturated basis set to an (s,p,d,f) basis set, our error drops by
64%, i.e., we recover a little less than two-thirds of the missing
correlation energy. Going from (s,p,d,f) to (s,p,d,f,g), the
improvement drops to 53%, or, compared to the (s,p,d) starting
point, about five-sixths of the original error.
298 In the reference in Table 8.7 for the PW91 correlation
functional, the editor's name is "Eschrig" not "Eschig".
311 Eq. (9.10). The "min" function on the r.h.s. should be "max".
314
{282}
330
{295}
359
{323}
509
{461}
525
{477}
Eq. (9.17) {Eq. (9.11)}. The last line should sum over the
orthogonalized functions, chi-subscript-s, not chi-subscript-r.
The equation is also somewhat more clear if the order of the
"c" and "S 1/2 " terms in the sum are reversed.
Line 9. Reference should be made to Section 8.5.5 (not 8.5.6).
Eq. (10.9). Both the last term on the second line of the
equation and the first term on the fifth line of the equation
should be subscripted "rot" not "elec".
In the line below Eq. (14.28), the words "expectation value"
should be replaced by "overlap integral".
Eq. (15.17). The r.h.s. should have "-" instead of "+" before
the term k B TlnQ.
http://pollux.chem.umn.edu/~cramer/Errors2.html
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09/01/2006