Errata

✦ Surname misspellings in “Acknowledgments”

We are grateful to Fernando Clemente, Lufeng Zou and Joan Cei for their patience with our poor typing and proofreading. We also thank them again for their substantial contributions to the book.

✦ Incorrect Keyword Name (p.55)

The correct keyword is BiOrtho.

✦ Incorrect Thermal Energy Correction Value (p.59)

In the first paragraph, the value of the thermal energy correction is incorrect. The correct value (reflected in the output below the paragraph) is approximately 29.5 millihartrees.

✦ Incorrect IUPAC Name (p.81)

The name cited in the footnote as the IUPAC name for alanine is incorrect. Its IUPAC name is alanine. The table on p.523 also lists the incorrect name.

✦ Wrong Basis Set Specified (pp.148-49)

The basis set used for Example 4.1 is 6-311G(2d,p) not 6-311+G(2d,p).

✦ Gaussian Output on p.162

The sample Gaussian NMR output listed on this page comes from a different job than the one mentioned earlier on that page.

✦ Incorrect Temperature Cited (p.169)

kT is equal to 0.592486 at 300 K and 1 atm, not STP as stated in the text.

✦ Duplicate Structure in Conformation List (pp.168-69)

Conformations 9 and 15 are duplicates. See this page for an updated version of the table on p.169.

✦ Mislabeled Molecule (p.170)

In Example 4.1, the correct label for the first molecule in the second row is bicyclo[2.2.0]hex-1(4)-ene.

✦ Updated Results Table for Exercise 4.14 (p.191)

The results given in the text are for the B3LYP method rather than for APFD. Here is an updated table incorporating the results from both functionals (all values are in au):

 

Non-Linear Optical Properties
  β γ
molec. calc. exp. calc. exp.
  B3LYP APFD   B3LYP APFD  
CH3CN 28.1 25.6 26.3 4567 4204 4619
CH3F 43.0 51.8 -57.0 1766 1681 2617
CH3Cl 13.2 15.8 13.3 3404 3229 6860

 

✦ Incorrect Back Reference (p.252)

In Example 6.9, the methane results are found in Example 6.8 on page 251.

✦ Updated Results for Advanced Exercise 6.11 (pp.272-73)

The results table on page 272 has the wrong values. Here is the correct table:

 

A Simple SN2 Reaction
Molecular System G (hartrees) Relative G (kcal/mol)
Reactants: F + CH3Cl -599.94830 13.0
Products: CH3F + Cl -599.96905 0.0
Transition structure -599.91634 33.1
Reactant complex: F…CH3Cl -599.94170 17.2
Product complex: CH3F…Cl -599.95759 7.2

 

The discussion on p.273 incorrectly converts kcal/mol to kJ/mol for some values. The correct text is:

For both the reactants and the products, the complex is higher in energy than the separate molecules: 4.1 kcal/mol for the reactants, and 7.2 kcal/mol for the products (about 17.3 and 30.1 kJ/mol respectively).

✦ Incorrect IUPAC Name for DMABN

The correct IUPAC name for DMABN is 4-(dimethylamino)-benzonitrile (p.347).

✦ Incorrect Column Headings in Tables (p.356)

In Exercise 8.3, the correct label for the second column of the top table on page 356 is DFT. The correct labels for the second and third columns in the second table are DFT and CCSD (respectively).

✦ Input Typo in Example 8.7 (p.367)

In the input file in the middle of the page, the value specified for the SpecHwHm Franck-Condon analysis keyword contains a typo. The correct value is 600, as appears throughout the discussion of this calculation.

✦ Incorrect Job Specification (p.374)

In Advanced Example 8.8, there is an error in the second step of job 4 in the table on page 374. This step is a ground state calculation for which the route is SCRF(Read) with NonEq=Read.

✦ Missing Words in Text (p.377)

In the discussion of Advanced Example 8.8 on page 377, some words were inadvertently omitted from the middle of the first paragraph following the bullets:

“Note that the excitation energy reported at the end of the excited state geometry optimization (2.78 eV) is an energy difference between the ground state and the excited state.”

✦ Incorrect Back Reference (p.384)

In Advanced Example 8.9, the correct cross reference in the first bullet point is to Advanced Exercise 8.11.

✦ CASSCF Energy Report in Output (p.384)

The discussion in the text incorrectly identifies the location of the predicted CASSCF total energy within the Gaussian output. The following output illustrates its actual location, within the line corresponding to the final CAS iteration (iteration 12 in this case):


2ND ORD PT ENERGY     CV    0.000000   CU   -0.060530   UV   -0.013515
 TOTAL                    -230.759318 Not the predicted energy!
 ITN=  1 MaxIt= 64 E=   -230.6852726097 DE=-2.31D+02 Acc= 1.00D-08 Lan=  0
 ITN=  2 MaxIt= 64 E=   -230.7360361886 DE=-5.08D-02 Acc= 1.00D-08 Lan=  0
 ITN=  3 MaxIt= 64 E=   -230.7627626937 DE=-2.67D-02 Acc= 1.00D-08 Lan=  0
 ITN=  4 MaxIt= 64 E=   -230.7732523752 DE=-1.05D-02 Acc= 1.00D-08 Lan=  0
 ITN=  5 MaxIt= 64 E=   -230.7749999084 DE=-1.75D-03 Acc= 1.00D-08 Lan=  0
 ITN=  6 MaxIt= 64 E=   -230.7757212518 DE=-7.21D-04 Acc= 1.00D-08 Lan=  0
 ITN=  7 MaxIt= 64 E=   -230.7757964883 DE=-7.52D-05 Acc= 1.00D-08 Lan=  0
 ITN=  8 MaxIt= 64 E=   -230.7757999853 DE=-3.50D-06 Acc= 1.00D-08 Lan=  0
 ITN=  9 MaxIt= 64 E=   -230.7758046721 DE=-4.69D-06 Acc= 1.00D-08 Lan=  0
 ITN= 10 MaxIt= 64 E=   -230.7758050272 DE=-3.55D-07 Acc= 1.00D-08 Lan=  0
 ITN= 11 MaxIt= 64 E=   -230.7758050383 DE=-1.11D-08 Acc= 1.00D-08 Lan=  0
 ITN= 12 MaxIt= 64 E=   -230.77580503 DE=-1.11D-09 Acc= 1.00D-08 Lan=  0
 ... Do an extra-iteration for final printing.
 Final one electron symbolic density matrix:
                1             2             3             4             5 
      1  0.196070D+01
      2  0.261296D-14  0.190093D+01
      3 -0.309394D-13 -0.352258D-13  0.190093D+01
      4  0.426288D-06  0.423059D-12 -0.361403D-12  0.100406D+00
      5 -0.455727D-12  0.128824D-12  0.605291D-12 -0.426797D-13  0.100406D+00
      6 -0.746130D-13 -0.657888D-13  0.189965D-06 -0.463480D-14 -0.424566D-14
                6 
      6  0.366335D-01
 MCSCF converged.

✦ Error in figure caption for Exercise 9.6 (p.457)

The correct label for the second structure is cyanoethene.

✦ Reference [Caricato13] has an incorrect DOI number (p.505)

The correct DOI for Reference [Caricato13] is 10.1021/ct4003288.

✦ Reference [Hratchian04] Has Incorrect Citation (p.510)

The reference label [Hratchian04], cited on p.244, should refer to the following paper:
H. P. Hratchian and H. B. Schlegel, “Reaction path following using a Hessian based predictor-corrector algorithm,” J. Chem. Phys. 120, 9918-9924 (2004). DOI: 10.1063/1.1724823.

✦ Minor errors in molecule table (pp.523-26)

  • The entry labeled “FeS(SCH3)2-” corresponds to the FeS(SCH3)2 anion dimer:
    di-(methylsulfide)iron (II) sulfide anion dimer.
  • The entry labeled “2-hydroxypyridone” contains a typographical error. It should be
    2-hydroxypyridine.

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Last updated: 5 October 2016