page 48, eq. (2.43), the - sign between the delta-R terms should be +, i.e. (RAB - RAB0) + (RBC - RBC0)
page 104, eq. (3.64), the (r+R)2 in the exponent should be (r-R)2 (three places for RA, RB and RC), and the exponent for (2/pi) in the expression for K should be 3/2, not 2
page 114, eq. (3.79), the index order for the two Coulomb type integrals under the square-root signs on the right-hand side should be <alpha,gamma|alpha,gamma> and <beta,delta|beta,delta>, respectively. Alternatively, if the backet notation is replaced with the Mulliken notation, eq. (3.62), then all the index orders are correct.
page 117, eq. (3.82), there should not be c-coefficients on the right-hand side. It is not clearly stated which fitting metric that is used for eq. (3.82) and the integral notation is therefore ambigous. If the Coulomb metric is used, all integrals should be interpreted as having the g operator included. Furthermore, if the three-index bracket notation is taken to indicate electron order <12|1> and <1|12>, this then requires that the subscript order for the integrals are: alpha, k, gamma and beta, delta, l, respectively. Alternatively, if the backet notation is replaced with the Mulliken notation, eq. (3.62), then all the index orders are correct.
page 136, eq. (4.21), Slater determinant number 3: the subscripts on the two right-most orbitals should be 2 instead of 1
page 138, (4.29), third line should read: [chiAchiA - chiBchiB](alpha.beta - beta.alpha) - [chiAchiB - chiBchiA](alpha.beta + beta.alpha)
page 138, (4.29), fourth line should read: -[chiAchiA - chiBchiB](alpha.beta - beta.alpha) - [chiAchiB - chiBchiA](alpha.beta + beta.alpha)
page 138, (4.31), a minus sign is missing, or change to (chiBchiA - chiAchiB)(alpha.beta + beta.alpha)
page 150, (4.44), the lower bound for the sum should be 1, not 0, i.e. k,l=1
page 331: eqs. (10.37) and (10.38): eq. (10.37) should define only the electronic contribution, and only to a single orbital, i.e. rhoA,i = sum over alpha (Mbasis), sum over beta (Mbasis) of calpha,icbeta,iSalpha,beta. Eq. (10.38) should then define the localization quantity as a sum over orbitals i (Norb) and atoms A over rhoA,i squared.
page 471, Table 15.1, the NVT ensemble should have X marks under N,V,T, not under N,T,E
page 566, eq (17.99), the right hand side should be cf not cx
page 23, eq. (2.5), the k in eq. (2.5) 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. Eq. (2.5) could be written as sqrt(k2AB/D) to be consistent.
page 98, eq. (3.35), second equation, the - sign in the parenthesis should be a + sign (correct in eq. (3.38))
page 91, "expanding out (3.8)" should be "expanding out (3.9)"
page 150, reference to eq. (4.36) after eq. (4.47) should be to eq. (4.45)
page 151, in the text just after eq. (4.49), the (ci) should be (ai)
page 158, in the text just after eq. (4.66), the reference to (4.65) should be to (4.66)
page 181, eq. (4.103), the lower case delta on the left hand side should be a capital delta
page 213, eq. (5.22), the delta-E should be without delta, as these are total energies
page 236, eq. (6.11), the phi symbol in the ket should be the same as the phi symbol in the bra
page 236, eq. (6.13), index j on phiNO should be index i
page 238, eq. (6.21), the subscript r=r' should be subscript r1=r1'
page 239, just above eq. (6.27), the reference to eq. (6.15) should be to eq. (6.26) (and eq. (6.25))
page 239, "The electron density matrix rho1" should be "The electron density matrix gamma1"
page 255, "... the HOMO energy is equal to the ionization potential" should be "... the HOMO energy is equal to minus the ionization potential"
page 304, eq. (9.21), the s dot I should be s dot l (lower case l, not capital case I)
page 312, last line, "... the untransformed U operator..." should be "... the untransformed P operator..."
page 334, line 4, the reference to eq. (3.52) should be to eq. (3.55), and it should have been mentioned that the natural orbitals are from diagonalizing the density matrix in the orthogonlized basis defined in eq. (10.9).
page 338, Table 10.1, the Lowdin charges should be -0.01 +0.05 +0.21 +0.40 +0.11 +0.39 +0.68 +0.89
page 338, Table 10.1, the I-Hirshfeld charges should be +0.01 +0.01 -0.02 -0.02 -0.02 -0.03 -0.03 -0.03
page 338, Table 10.2, the I-Hirshfeld charges should be -0.03 -0.58 +0.39 +0.09 +0.06
page 353, "Equation (11.50)" in the first line should be "Equation (11.57)"
page 355, "Equation (11.75) is the first order..." should be "Equation (11.74) is the first order ..."
page 416, just after (13.31), z = e-x should be z = ex
page 518, "...explaining the stereochemistry of the Diels-Alder... should be "...explaining the regiochemistry of the Diels-Alder..."
page 518, the FMO coefficient products given should be raised to the second power to be consistent with the equation, i.e. 0.690 and 0.680 should be 0.477 and 0.463. Similarly, the 0.685 and 0.670 values should be 0.469 and 0.448
page 521, eq. (16.8), there is a - sign missing on the dE/dNelec term
page 556, eq. (17.47), the third equation, the minus sign should be in front of the second derivative inside the parenthesis, not outside the whole parenthesis
page 573, eqs. (17.124)-(17.126), three of the V matrices with superscript t appear as non-bold, they should have been bold, as they are matrices
page 603, second to last line, the reference to Figure 19.8 should be to Figure 18.10
Page 622, Figure D.2 text, "acetaldehyde" should be "acetonitrile".
Page 622, below Figure D.2, last line in the Z-matrix should read "N6 1 R3 3 A2 2 D2, the variable D2 should be 0 and not 120 (D2 = 0.0).
page xxii, Hohenberg-Koch should be Hohenberg-Kohn
pages 34 and 35, Figures 2.10 and 2.11 captions, "functionals" should be "functions"
page 39, "in. for example" should be "in, for example"
page 100, eqs. (3.49) and (3.50), the summation should be to Nelec, not Neleci (three places)
page 102, eq. (3.55), the coefficient with subscript delta-j, the j is typeset as a subscript to the subscript delta, the delta and j should be at the same subscript level (two places)
page 138, "Mos" should be "MOs"
page 147, Figure 4.12, "bend" should be "bent"
page 151, eq. (4.51), the j in the third bra should be subscript
page 173, "all timer fragment" should be "all trimer fragment"
page 181, first word, rule should be role
page 182, just after eq. (4.106), (CISs) should be (CIS)
page 189, item 3, "monotomic" should be "monotonic"
page 199, "Different sized" should perhaps be "Differently-sized"
page 207, "how easy" should be "how easily"
page 214, "roughtly" should be "roughly"
page 247, "(" just before eq. (6.50) should be ","
page 262, "consequenc" should be "consequence"
page 269, line 14, "included" should be "include"
page 273, reference 90, the page number should be 375-390
page 303, above (9.19), "gives. after rernomalization ... rearrangement. the" should be "gives, after renormalization ... rearrangement, the"
page 303 and 638, Zwitterbewegung should be Zitterbewegung
page 317, just before eq. (10.1), the ø should be phi
page 339, ref. 3, the journal should be Advances in Quantum Chemistry
page 347, Ramen should be Raman
page 350, "only contribute. with" should be "only contribute with"
page 465, eq. (14.62), the (r,p) in E(r,p) appears as subscript in the superscript, should just be superscript
page 552, line 4, there is a space missing: "... to zero. The rotational ..."
page 558, after eq. (17.51), "exited" should be "excited"