Page

Error

1

First sentence, second paragraph. Change sentence so as not to end in preposition.

4

Penultimate sentence, Section 1.1. Change one occurrence of "undertak..." to avoid repetition. Sentence immediately prior, hyphenate "computer-related".

12

Second sentence, first full paragraph. Insert "a" before "complicated mixture".

13

Second sentence, first full paragraph. Change second occurrence of "location" to "site" to avoid repetition.

middle of page. Change comma to "or" between "FORTRAN" and "C++".

26

Figure 2.5. Subscript on omega should be "abcd", not "acbd".

46

First sentence, second paragraph. Word "favorably" should be "favorable".

113

The Pij operator on the l.h.s. of eq. 4.42 should be P12

133

Last sentence, section 5.4.2. Delete "Chem." in Jug and Schulz reference.

149

First sentence on page. Word "results" should be "result".

157

Eq. 6.4. The "=1" characters in the lower indices of all summations should be at the level of the italic "a", not the greek subscript to "a". This is correct for the first occurrence, but incorrect for the remaining seven.

162

Caption to Figure 6.3. Insert space between "O" and "d subscript xz".

163

4th to last line, section 6.2.4. Change "third" to "second"

3rd to last line, section 6.2.4. Change "second" to "first"

165

Eq. 6.5. Eliminate spaces between "1", "+", and "+" characters in final line.

174

Figure 6.9. Reduce font size for superscript "2" characters in state symbols.

179

5th line, section 6.4.1. Italic "D" should be roman.

217

Caption to Figure 7.6. All non-numeric characters in irrep and point-group names should be italic. All non-numeric characters in electronic state names should be roman. All numeric characters in either irrep or electronic state names should be roman.

228

Third-to-last sentence on page. Irrep subscript "u", used twice, should be italic.

250

Eq. 8.32. Insert Greek capital delta symbol between "c" and "E" in final term.

263

Last sentence, indent number 4. Change first occurrence of "interesting" to "noteworthy".

280

Eq. 9.8. before final summation on right-hand side insert "sum over r,s an element of k, r not equal to s, c subscript jr c subscript js S subscript rs" First sentence after equation should read "Note that the orthonormality of basis functions of different angular momentum both residing on the same atom k causes many terms in the second sum of eq. 9.8 to be zero."

287

Eq. 9.17. Insert "+" before first "B" on right-hand side.

303

Eq. 9.40. Use dagger in place of italic t to indicate matrix transpose.

315

Halfway down page. Change portion of analogous sentence after semicolon to read "; importantly, the ‘missing’ bands in the experimental IR spectra are all predicted to be of very low intensity in the computed spectra."

322

Last line on page. Interchange words "sum" and "products".

323

Sentence below eq. 10.8. Interchange words "sum" and "products".

Sentence below eq. 10.9. Change "line" to "equality".

326

Last line, section 10.3.4. Add superscript "o" to "V".

328

Eq. 10.25. Delete degeneracy term "g-subscript-i" from equation.

336

Eq. 10.37. Delete Greek capital delta from first line on right-hand-side.

341

First line below eq. 10.49. Delete word "with".

480

Fourth-to-last line of Section 15.3.1.1. Insert "298 K" before "rate constant".

491

Figure 15.6. In the inset, the arrow associated with U-subscript-2 should point down to the nearly horizontal dashed line, not up to the more sloped one.

520

Eq. C.32. Delete double-occurrence of "c-subscript-s-superscript-s-capital-psi" in first ket on second line.

throughout

Kronecker, not Krönecker

86

The lower index for the second summation should be j > i, not j > 1.

157

8 lines below Eq. (6.4), the reference should be to Eq. (6.2), not Eq. (6.3). Similarly, 2 lines later, the reference should be to Eq. (6.3), not (6.4).

182

16 lines below Eq. (6.11), the words "negative of the" should precede "orbital energy of the lowest..."

266

The units for the errors for G2(MP2), G2, and G3 in Table 8.4 are kcal/mol instead of eV (they are eV for all other entries).

302

Line 3. The harmonic oscillator equation is Eq. (9.37), not Eq. (9.36).

363

End of first paragraph on page. Move left parenthesis from before "1996" to before "Cossi".

491

Eq. 15.45. The term -1/2m_k should be moved from immediately after the left bracket to immediately before it (i.e., it multiplies all terms within the brackets).

517

Eq. C.20. The final term in the next to last equality should be 1/2, not 1.

526

Line 10 of Section D.2. After "The result is that..." to "The result is that, except for very small contributions from other AOs to ensure orthogonality, ..."

539

After entry "Protein", insert space between "substrate" and "binding"