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Corrections last updated Oct 21 - 2019

More serious errors

More serious errors:

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 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) ).

Minor errors:

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

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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

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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.

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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).

Insignificant errors:

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

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