Page 9, equation (2.5): there is a minus sign missing in the exponent before the alpha in the Morse potential.
Page 55, equation (3.12): the subscript on the first two wave functions should be
nj instead of ni:
Page 62, equation (3.35): the subscript on the first J operator should be
j instead of i:
Page 66, equation (3.54): the subscripts on the last D element should be gamma,beta and not delta,beta.
Page 78, line 3: cubic should be quartic: The only limitation is the quartic (M4) growth of the memory requirement ...
Page 86, equation (3.85): The bracket should read: (sAsA|sBsB) rather than (sAsB|sAsB)
Page 87, equation (3.86): The bracket should read: (sAsA|sHsH) rather than (sAsH|sAsH), and the following parenthesis should be (1 + RAH*exp(-alphaARAH) + exp(-alphaHRAH))
Page 124: equation (4.34), subscript on W after the summation should be: 2n+1-k-l not 2n+1-k-1 (i.e. the last character should be an L and not a 1 (one)).
Page 125: equation (4.35), first equation: psii should be psi1.
Page 141: equation (4.67), last equation, the operator r13 should be r34.
Page 149: reference 41 should be: H. Koch, A. S. de Meras, T. Helgaker and O. Christiansen, J. Chem. Phys. 104 (1996) 4157.
Page 162: Table 5.1: The cc-pV5Z basis set has 8p (not 9p) functions in the primitive set.
Page 178, equation (6.1): a minus sign is missing on the right hand side in the equation for Ene.
Page 184, equation (6.22): In the denominator, the term beta4x3 should be
beta4x4.
Page 186, equation (6.28), third line: In the definition of delta, the exponent of the first rho
should be -1/3, and not +1/3, i.e. delta = crho-1/3.
Page 207, equation (8.11), first line: The matrix alpha in the parenthesis should be sigma, analogous to that in the second line.
Page 224-225: P. Popelier has pointed out
that the discussion of AIM charges in section 9.3, and especially Figure 9.3, may be misleading.
For a given atomic basin, the electron density as seen from the outside gives rise to an electrostatic
potential, which may be expanded in terms of electrical moments.
The electron density may be integrated and combined with the nuclear charge
to give a net charge, the first moment, which is the AIM "atomic charge". Higher order atomic moments
(dipole, quadrupole etc.) may similarly be defined by suitable integrations of the electron density.
If the net charges are taken as nuclear centered (analogous to partial charges for
force field methods) they do not reproduce the molecular dipole, quadrupole etc. moments, nor do they yield a good
representation of the electrostatic potential. They are therefore not suitable for transferring to a force field
environment for modelling purposes.
If, however, the dipole moments of the atomic basins are also considered,
the total molecular dipole moment is reproduced, and
similarly for higher order moments. The dipole moment of CO, for example, is close to zero (0.122 D),
despite calculated AIM charges of +/- 1.1. The large charge transfer is almost exactly canceled by
compensating atomic dipoles.
C. L. Perrin (ref. 14) has attributed the large AIM charges to orbital effects, as illustrated in Figure 9.3.
C. Gatti and P. Fantucci (J. Phys. Chem. 97 (1993) 11677), however, have shown that Perrins arguments
are only valid if orbital overlaps are neglected. For ab initio wave functions this is not a valid approximation.
Page 228, equation (9.25), a summation over i (occupied MOs) is missing (or implicitly included by the summation over the atoms A ... ).
Page 243, equation (10.33), middle equation: The derivative of the CI wave function on the right hand side is not with respect to C but with respect to c (i.e. not all parameters, just the MO-coefficients), i.e. dpsiCI/dC --> dpsiCI/dc.
Page 245, equation (10.42), second equation: There are a couple of sign errors:
(F(0) - S(0)eps(0))C(1) = (-F(1) + S(0)eps(1) + S(1)eps(0))C(0)
Page 290-294, Tables 11.25-11.33: in calculating the MAD as a measure of the performance of different methods for calculating relative energies, the lowest energy isomer has (arbitrarily) been selected as the zero point. Unfortunately, the MAD calculated in this fashion depends on which isomer is selected as the reference structure. A better definition is to calculate the MAD relative to a reference energy defined as the average of all the structures. This will lead to changes in the exact MAD values, although the conclusions regarding the performance of different methods are unaffected.
Page 303, equation (12.22), the formula for Strans: The factor 5/2R is correct! (this page has previously reported that it should be changed to 3/2R).
Page 303, equation (12.22), the formula for Srot: The factor 1/2 should only go with the 3 on the inside of the parenthesis, i.e. Srot = R[3/2 + ln(...)].
Page 307, equation (12.27), the formula for deltaS= is missing a term delta(n)ln(RT) inside the square bracket, i.e. deltaS= = R[ln(A) - ln(kT/h) - (1-delta(n)) + delta(n)ln(RT)].
Page 312, equations (13.13) and (13.14), and text between: The FG matrix is not the product of the F and G matrices, but should be taken as a matrix containing the product of the matrix elements, i.e. (FG)ij = FijGij.
Page 313, just below equations (13.18): The ra,b,c vectors are not the eigenvectors of the inertia matrix (which are of length 3),
but vectors constructed from the eigenvalues of the inertia matrix and the atomic coordinates (i.e. vectors of length 3N). See ref 13.1 for details.
Page 323, line 11: The 3N-1, 3N-2 and 3N-3 should be N-1, N-2 and N-3, i.e. For a simple acyclic system these may be chosen as N-1 distances, N-2 angles and N-3 torsional angles, ...
Page 374, equation (16.6): There is a factor of 1/Nstates missing in the numerator of the second and third equations, since the "1" is being replaced by 1/Nstates times a sum over eEi/kTe-Ei/kT.
This constant factor can be separated out and just corresponds to a shift in the zero point for the Helmholtz free energy.
Page 397, equation (16.52), third equation: the a2ij should be aij:
Page 408, equation (B.9), fourth equation: the right hand E'0 should not have a prime, and should be italic, i.e. E0.
Page xiv, line 26: 850 should be 850 amu.
Page 7, line 2: right parenthesis is missing: ... see Ref. 3).
page 9, just after eq. (2.5), the k is the force constant when the Taylor factor of 1/2 is written explicitly, in contrast to the (second order)
force constants k2AB in eqs. (2.3), (2.4) and (2.6) where the factor is included in the constant. This is formally correct, as k in eq. (2.5) is not stated to be the same as k2AB but this should have been made clear. The sqrt just after eq. (2.5) could be written as sqrt(k2AB/D) to be consistent.
Page 29, line 13: word missing: ... for comparing with experimental data.
Page 30, parameter estimates: the correct number of independent stretch parameters for N atom types is N(N+1)/2, not N*N/2, thus the 900 parameters should be 930 instead. Similar changes hold for the estimated number of bend and torsional parameters.
Page 31, line 11: where should be whether: ... depending on whether the fitting is done ...
Page 31, line 21: atoms should be atom: ... i.e. more atom types must be used.
Page 32, line 3: right parenthesis is missing: ... can be found in Ref. 22).
Page 41, footnote: Gunsterenm should be Gunsteren.
Page 45, line 25: word missing: ... one of the largest molecule to have been subjected to ...
Page 54, equation (3.3): subscript on Vee should not be italic, i.e.: Vee --> Vee
Page 69, just above eqs. (3.62): witten should be written, and just after the parenthesis, follow should be followed.
Page 71, line 28: calculation should be calculate
Page 74, line 5 from the bottom, excess word that: ..., i.e. sufficiently near the minimum it converges very fast.
Page 87, equation (3.87): the first term on the right hand side should be VnnMNDO not VnnMINDO
Page 98, line 16, missing word is: This is not the same as saying....
Page 102, equation (4.2): the subscript on the first Slater determinant should be HF instead of SCF
Page 127, equation (4.40), third equation, and equation (4.41): the subscript on the Vee operators should not be bold.
Page 135, equation (4.56), third equation: the last single amplitude term has two j-subscript. The parenthsis should read: (tijab + tiatjb - tibtja).
Page 152, line 11 and 12: clarifying that it is sets of p-functions: ... and two sets of p-functions (2p and 2p') for first row elements, and six s-functions and four sets of p-functions for second row elements..
Page 160, line 6 from the bottom: the TZ type DH basis is a (12s9p) primitive basis set contracted to [6s5p] (not (13s9p) --> [6s4p]) with the contractions 6,3,1,1,1,1 for the s-functions (note doubling of one function) and 4,2,1,1,1 for the p-functions.
Page 162, line 27: addtional should be additional.
Page 165, line 9: word missing: ... may be defined ....
Page 167, Table 5.2, G2 method: P2/6-31G(d) should be: MP2/6-31G(d).
Page 175, reference 18: the volume 3 should be 1.
Page 176, reference 24: K. A. Petersoo, K. A. Wilson, ... should be K. A. Peterson, A. K. Wilson, ....
Page 176, reference 28: J. A. Curtiss should be L. A. Curtiss.
Page 176: reference 34: Ochtershi should be Ochterski, and Montgomer should be Montgomery.
Page 181, line 1: chose should be choose.
Page 181, equations (6.10) and (6.11): the KS subscript on the h operator should not be italic,
hKS --> hKS .
Page 185, equation (6.24): an epsilon is missing on the left hand side of the second equation defining the Becke energy correction.
Page 188, line 10: fiiting should be fitting.
Page 193, reference 14: J. D. Perdew should be J. P. Perdew.
Page 193, reference 15: Phys. Rev. B should be Phys. Rev. A..
Page 193, reference 24: the year should be (1993).
Page 209, equation 8.17: a left parenthesis is missing between the cross and p.
Page 216, Table 8.1, header and table: the nabla sign should be a delta sign.
Page 218, line 10: there should not be commas seperating the alphas in the subscript of D and S.
Page 219, line 30: the charges -5 should be -4, and +10 should be +8, i.e. This will give charges of -4 for each of the hydrogens and +8 for the oxygen. Or the basis functions.., in which case the electrons are not associated with any nuclei at all, i.e. atomic charges of +1 and +8!
Page 227, line 19: an should be a ... optimizing the expectation value of a two-electron operator....
Page 227, eqs. (9.21): right ket should be larger.
Page 228, eqs. (9.23): right ket is missing.
Page 229, just above eqs. (9.29): the * denoting complex conjugation should be a superscript, i.e. psi*psi.
Page 229, eqs. (9.29): the integration should also be over r', i.e. drk+1...drNdr'k+1...dr'N.
Page 230, eqs. (9.30): the last subscript should be n+2 instead of n+1.
Page 237, eqs. (10.6) is labelled as (19.6).
Page 300, eqs. (12.14): summation index i on x is missing in the top right hand corner element.
Page 307, ref. 1, the year should be 1935 instead of 1934.
Page 398, reference 18: P. M. Ceperley should be D. M. Ceperley.
Page 409, equation (B.10): the right hand E'0 should be italic, i.e. E'0.