page 47, eq. (2.31), the - sign between the delta-R terms should be +, i.e. (RAB - RAB0) + (RBC + RBC0)
page 97, eq. (3.60), 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 146, eq. (4.17), Slater determinant number 3: the subscripts on the two right-most orbitals should be 2 instead of 1
Page 306: eqs. (9.25) and (9.26): the electron density rho defined in eq. (9.25) should not include the (first) sum over i (Norb), and rho should thus carry an index i in addtion to A. The i summation should instead be in eq. (9.26), where rho again should carry the i index, as well as A.
Page 375-378, Tables 11.23-11.28: 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 519, top: the text reads as if unitary and orthogonal matrices are defined by having determinants equal to eitheta and +/- 1, respectively. This is not true. Although unitary and orthogonal matrices have this property, the reverse is not true.
Page 532, eq. (16.60): there are missing indices on the f-function, the right hands side should read: dfx/dx + dfy/dy + dfz/dz.
Page 532, eq. (16.61): there are missing indices on the f-function, the right hands side should read: ( (dfz/dy - dfy/dz) (dfx/dz - dfz/dx) (dfy/dx - dfx/dy) ).
Quite a number of misprints are present in the reference lists, and not all have been included in the list below
page 25, 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 79, OPLS reference: the page number should be 1955, not 1995
Page 79, ref. 62: the page number should be 379, not 369
Page 82, just before eq. (3.4), Appendix D should be Appendix C
Page 82, eq. (3.4), second line: Tn should be Te
Page 112, eq. (3.68) last equation, a factor of 4 is missing for the first two-electron integral and the indices of the first two two-electron integrals are messed up.
The two-electron part of the second derivative should read 4< ij|ab > - < ij|ba > - < ia|jb >.
Page 119, eq. (3.90), nyB in the first bracket should be nyA, and the last bracket should read < myAsa|nyAsa >.
Page 122, the reference to eq. (3.85) should be to eq. (3.95).
Page 138, eq. (4.5), second line: the summations should be over j different from i, not j different from 0
Page 140, eq. (4.9): the first = sign should be a + sign
Page 149, eq. (4.22): the index on the last Slater determinant should be 5, not 4
Page 164, eq. (4.46): the Hamilton operator should be just H, not H0 in all three lines on the right hand side
Page 164, eq. (4.48): the parenthesis in the nominator containing the difference between two-electron integrals should be raised to the power 2
Page 180, eq. (4.81): the indices for the second summation in the first line should run over pqr, not just p
Page 181, eq. (4.82): the parenthesis in the nominator containing the difference between two-electron integrals should be raised to the power 2
Page 189, the N3basis scaling of QMC methods is actually N2occNbasis, thus the cubic scaling is only valid for cases where the system is increased by adding more particles with a fixed basis set size
Page 215, under point (5): the first beta should be alpha, 'where it is assumed that the number of alpha electrons ...'
Page 229, ref. 15: the volume should be 80 instead of 809
Page 238, eq. (6.15): last gamma1 should be gamma2 and last r2 should be bold
Page 243, section just above chapter 6.5: the use of the word dynamical is confusing, remove the words 'is dynamical and'
Page 249, eq. (6.40): four occurences of the subscript sigma should be subscript alpha
Page 264, reference 18, the year should be 2006 instead of 2005
Page 272, eq. (7.12), the coefficient just after the summation sign should be ai, not alphai
Page 278, eq. (8.4), the beta matrix is missing a minus sign in front of the I in the lower right hand corner
Page 279, eq. (8.6), the beta' matrix is missing a minus sign in front of the 2I in the lower right hand corner
Page 285, eq. (8.33), the second term in the square bracket should have a minus sign instead of plus, and is missing a factor of 2 in the denominator
Page 286, eq. (8.35), last equation, the Darwin term has the wrong sign, i.e. the minus sign should be deleted
Page 294, eq. (9.7), last equation: the second overlap matrix S should be raised to the power +1/2, not -1/2
Page 308, eq. (9.30), there is an integral sign too many, the one between the two wave functions should be deleted
Page 332, eq. (10.74), an = sign is missing after the HPSOne operator
Page 333, eq. (10.78), the last pi should be pj
Page 336, first line, PDSne should be PSDne
Page 337, eq. (10.93), second bracket, P should be p
Page 347, eq. (10.135), first equation, the subscript on the ket should be j, not i
Page 347, third line after eq. (10.135), the reference should be to eq. (10.133) not (10.123)
Page 409, table 12.3: first line, the number of conformations should be 3, not 1
Page 430, eq. (13.20): the letter pi should be L (length of box).
Page 430, eq. (13.22): the terms in paranthesis should be raised to the power 3/2.
Page 434, equation (13.37), the formula for Strans: The factor 5/2R is correct! (this page has previously reported that it should be changed to 3/2R).
Page 438, eq. (13.39): Krate should be krate
Page 448, Table 14.1: the Grand canonical ensemble should have the acronym VTmy, instead of VEmy
Page 452, just above eq. (14.10): the conjugate momentum should not contain the mass, i.e. p = dq/dt.
Page 461, eq. (14.25), the sign before the last term exp(-3beta)/(6pi-u) should be +, not -.
Page 470, eq. (14.38): the N2 in the denominator should be just N.
Page 484, ref. 10 should be: W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson Jr. J. Chem. Phys. 76 (1982) 637.
Page 485, ref. 47: the year should be 1989, not 1998.
page 493, eq. (15.6), there is a - sign missing on the dE/dNelec term
Page 517, eq. (16.6): the indices on the elements in the lower right corner of the matrix should be: a21b12 + a22b22
Page 522, eq. (16.29), third line: the subscripts 22 and 11 has been reversed, i.e. the parentheses should read (a11 - a22).
Page 531, last line: there is missing a 'dot' after the nabla operator to define the divergence operator.
Page 555, eq. (17.14), the italic a on the left hand side of the second equation should be bold a.
Page 571, eq. (B.9), second line, the first bracket: H should be H'.
Page 572, eq. (B.10), the + in front of the integral should be a -.
Page 578, below Figure D.2, last line in the Z-matrix should read "N6 1 R3 3 A2 2 D2, and the varable D2 should be 0 and not 120 (D2 = 0.0).
Page xv (Preface to first edition), line 19: 'including' should be 'included' (error not present in ICC1 (sic))
Page 21, missing ',' between Wiley and 2002 in the references
Page 23, first line, feature should be features
Page 25, first line, structure should be structures
Page 64, second to last paragraph, period missing: 'parameters Table 2.5' should be 'parameters. Table 2.5'
Page 108, mid-page, (eq. (3.53)0. should be (eq. (3.53)).
Page 142, second-to-last line: eignvector should be eigenvector
Page 145, line 7, interested should interest
Page 168, mid-page, '..an ROHF wave function is it not possible..' should be '..an ROHF wave function it is not possible..'
Page 172, mid-page, missing '.' after CCD
Page 183, mid-page, 'stretched bond' should be 'stretched bonds'
Page 199, third last line, interested should interest
Page 200, line 16, 'basis set' should be 'basis sets'
Page 204, line 1, 'it become' should be 'it becomes'
Page 239, just above eq. (6.18): 'could considered' should be 'could consider'
Page 256, line 17, point should be points and 'alpha _electron' should be 'alpha electrons'
Page 256, line 20, 'alpha _and' should be 'alpha and'
Page 308, fifth line from the bottom: eignvalues should be eigenvalues
Page 436, table 13.2: the line with translational values should not be bold