Essentials of Computational Chemistry

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Known Typographical and Other Errors Known Typographical and Other Errors in All Editions (as of September 7, 2005) Page/line/equation numbering refers to the 2nd edition {1st edition in curly braces if the material appeared in the 1st edition}. If you find errors other than those listed below, do please send them to the author (i.e., me) Page Error 68 {61} 83 {77} 168 {156} 217 {205} 229 {215} The following reference is missing: Luo, F., McBane, G. C., Kim, G., Giese, C. F., and Gentry, W. R. 1993. J. Chem. Phys., 98, 3564. In Eqs. (3.35) to (3.37) the dipole moment should be qr, not q/r The caption to Figure 6.1 should begin: "Behavior of ex ..." (i.e., not e x ) Eq. (7.24). The eigenvalue "a" on the r.h.s. should have a subscript zero to indicate the ground state. Lines 3 to 6 {17 to 20}. Two sentences should be changed to read: Thus, if we apply this formula to going from an (s,p,d) saturated basis set to an (s,p,d,f) basis set, our error drops by 64%, i.e., we recover a little less than two-thirds of the missing correlation energy. Going from (s,p,d,f) to (s,p,d,f,g), the improvement drops to 53%, or, compared to the (s,p,d) starting point, about five-sixths of the original error. 298 In the reference in Table 8.7 for the PW91 correlation functional, the editor's name is "Eschrig" not "Eschig". 311 Eq. (9.10). The "min" function on the r.h.s. should be "max". 314 {282} 330 {295} 359 {323} 509 {461} 525 {477} Eq. (9.17) {Eq. (9.11)}. The last line should sum over the orthogonalized functions, chi-subscript-s, not chi-subscript-r. The equation is also somewhat more clear if the order of the "c" and "S 1/2 " terms in the sum are reversed. Line 9. Reference should be made to Section 8.5.5 (not 8.5.6). Eq. (10.9). Both the last term on the second line of the equation and the first term on the fifth line of the equation should be subscripted "rot" not "elec". In the line below Eq. (14.28), the words "expectation value" should be replaced by "overlap integral". Eq. (15.17). The r.h.s. should have "-" instead of "+" before the term k B TlnQ. http://pollux.chem.umn.edu/~cramer/Errors2.html Página 1 de 2 09/01/2006
Known Typographical and Other Errors 525 {477} Eq. (15.18). The r.h.s. of the first line of the equation should have "+" instead of "-" before each of the two PV terms in the argument of the exponential function. Página 2 de 2 Acknowledgment. Special thanks to Mike McKee and/or his sharp-eyed students for having identified six of the errors on this page and to David Heppner, Adam Moser, and Jiabo Li for having noted one each of the others. http://pollux.chem.umn.edu/~cramer/Errors2.html 09/01/2006
Page 2 and 3: Essentials of Computational Chemist
Page 4 and 5: Essentials of Computational Chemist
Page 6 and 7: For Katherine
Page 8 and 9: viii CONTENTS 2.5 Menagerie of Mode
Page 10 and 11: x CONTENTS 7 Including Electron Cor
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Page 16 and 17: PREFACE TO THE FIRST EDITION xvii d
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Page 22 and 23: 1 What are Theory, Computation, and
Page 24 and 25: Activation free energy (kcal mol
Page 26 and 27: 1.3 COMPUTABLE QUANTITIES 5 etc.) f
Page 28 and 29: a a r 1 1.3 COMPUTABLE QUANTITIES 7
Page 30 and 31: 1.3 COMPUTABLE QUANTITIES 9 path is
Page 32 and 33: 1.4 COST AND EFFICIENCY 11 this is
Page 34 and 35: 1.4 COST AND EFFICIENCY 13 kinds of
Page 36 and 37: Physical quantity (unit name) BIBLI
Page 38 and 39: 2 Molecular Mechanics 2.1 History a
Page 40 and 41: 2.2 POTENTIAL ENERGY FUNCTIONAL FOR
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2.4 GEOMETRY OPTIMIZATION 49 is opp
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Table 2.1 Force fields Name (if any
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12 Davies, E. K. and Murrall, N. W.
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5 (MM2(85), MM2(91), Chem-3D) Compr
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2.5 MENAGERIE OF MODERN FORCE FIELD
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2.6 FORCE FIELDS AND DOCKING 63 Fig
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2.7 CASE STUDY: (2R ∗ ,4S ∗ )-1
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REFERENCES 67 Cramer, C. J. 1994.
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3 Simulations of Molecular Ensemble
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3.2 PHASE SPACE AND TRAJECTORIES 71
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m −b r eq −b 3.3 MOLECULAR DYNA
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and 3.3 MOLECULAR DYNAMICS 75 p(t +
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3.3 MOLECULAR DYNAMICS 77 step mean
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3.3 MOLECULAR DYNAMICS 79 of course
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3.4 MONTE CARLO 81 One way to reduc
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3.5 ENSEMBLE AND DYNAMICAL PROPERTY
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3.6 KEY DETAILS IN FORMALISM 89 Fig
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3.6 KEY DETAILS IN FORMALISM 91 alc
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3.6 KEY DETAILS IN FORMALISM 93 mor
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3.6 KEY DETAILS IN FORMALISM 95 der
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3.6 KEY DETAILS IN FORMALISM 97 to
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3.8 CASE STUDY: SILICA SODALITE 99
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BIBLIOGRAPHY AND SUGGESTED ADDITION
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REFERENCES 103 Jaqaman, K. and Orto
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106 4 FOUNDATIONS OF MOLECULAR ORBI
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132 5 SEMIEMPIRICAL IMPLEMENTATIONS
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166 6 AB INITIO HARTREE-FOCK MO THE
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204 7 INCLUDING ELECTRON CORRELATIO
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250 8 DENSITY FUNCTIONAL THEORY num
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252 8 DENSITY FUNCTIONAL THEORY for
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254 8 DENSITY FUNCTIONAL THEORY fun
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256 8 DENSITY FUNCTIONAL THEORY Not
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258 8 DENSITY FUNCTIONAL THEORY emp
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260 8 DENSITY FUNCTIONAL THEORY whe
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264 8 DENSITY FUNCTIONAL THEORY [As
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266 8 DENSITY FUNCTIONAL THEORY som
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268 8 DENSITY FUNCTIONAL THEORY for
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272 8 DENSITY FUNCTIONAL THEORY Ano
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274 8 DENSITY FUNCTIONAL THEORY Eve
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276 8 DENSITY FUNCTIONAL THEORY val
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278 8 DENSITY FUNCTIONAL THEORY acc
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280 8 DENSITY FUNCTIONAL THEORY als
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282 8 DENSITY FUNCTIONAL THEORY Tab
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294 8 DENSITY FUNCTIONAL THEORY con
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300 8 DENSITY FUNCTIONAL THEORY dou
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302 8 DENSITY FUNCTIONAL THEORY Cho
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9 Charge Distribution and Spectrosc
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9.1 PROPERTIES RELATED TO CHARGE DI
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H H P O H H H F Cl Cl P P F H F F P
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9.3 SPECTROSCOPY OF NUCLEAR MOTION
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Energy hn 0→1 9.3 SPECTROSCOPY OF
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9.4 NMR SPECTRAL PROPERTIES 345 The
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9.4 NMR SPECTRAL PROPERTIES 347 Tab
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9.5 CASE STUDY: MATRIX ISOLATION OF
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REFERENCES 351 The use of computed
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REFERENCES 353 Rablen, P. R., Pearl
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356 10 THERMODYNAMIC PROPERTIES of
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358 10 THERMODYNAMIC PROPERTIES whe
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360 10 THERMODYNAMIC PROPERTIES tha
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362 10 THERMODYNAMIC PROPERTIES (Th
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364 10 THERMODYNAMIC PROPERTIES the
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368 10 THERMODYNAMIC PROPERTIES Ene
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372 10 THERMODYNAMIC PROPERTIES 10.
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374 10 THERMODYNAMIC PROPERTIES gen
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382 10 THERMODYNAMIC PROPERTIES Tab
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384 10 THERMODYNAMIC PROPERTIES Clo
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386 11 IMPLICIT MODELS FOR CONDENSE
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12 Explicit Models for Condensed Ph
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12.2 COMPUTING FREE-ENERGY DIFFEREN
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∆G 12.2 COMPUTING FREE-ENERGY DIF
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12.4 SOLVENT MODELS 445 In some cas
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12.4 SOLVENT MODELS 447 increases t
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12.5 RELATIVE MERITS OF EXPLICIT AN
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12.5 RELATIVE MERITS OF EXPLICIT AN
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12.6 CASE STUDY: BINDING OF BIOTIN
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REFERENCES 455 Levy, R. M. and Gall
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13 Hybrid Quantal/Classical Models
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13.2 BOUNDARIES THROUGH SPACE 459 a
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13.2 BOUNDARIES THROUGH SPACE 461 i
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13.2 BOUNDARIES THROUGH SPACE 463 T
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13.2 BOUNDARIES THROUGH SPACE 465 W
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13.3 BOUNDARIES THROUGH BONDS 467 t
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13.3 BOUNDARIES THROUGH BONDS 469 o
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180 180 4 10 15 15 20 150 6 8 150 8
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13.3 BOUNDARIES THROUGH BONDS 473 O
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13.3.3 Frozen Orbitals 13.3 BOUNDAR
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Link atom LSCF GHO 13.4 EMPIRICAL V
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13.4 EMPIRICAL VALENCE BOND METHODS
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13.4 EMPIRICAL VALENCE BOND METHODS
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13.5 CASE STUDY: CATALYTIC MECHANIS
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REFERENCES 485 Gao, J., Amara, P.,
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14 Excited Electronic States 14.1 D
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14.1 DETERMINANTAL/CONFIGURATIONAL
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14.1 DETERMINANTAL/CONFIGURATIONAL
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14.2 SINGLY EXCITED STATES 493 and
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14.2 SINGLY EXCITED STATES 495 Tabl
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14.2 SINGLY EXCITED STATES 497 wher
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14.3 GENERAL EXCITED STATE METHODS
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14.3 GENERAL EXCITED STATE METHODS
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14.4 SUM AND PROJECTION METHODS 503
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14.4 SUM AND PROJECTION METHODS 505
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14.5 TRANSITION PROBABILITIES 507 o
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14.5 TRANSITION PROBABILITIES 509 I
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14.6 SOLVATOCHROMISM 511 overlap) l
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14.7 CASE STUDY: ORGANIC LIGHT EMIT
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BIBLIOGRAPHY AND SUGGESTED ADDITION
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REFERENCES 517 Kim, K., Shavitt, I,
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520 15 ADIABATIC REACTION DYNAMICS
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Appendix A Acronym Glossary Note: B
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ACRONYM GLOSSARY 551 ECP Effective
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ACRONYM GLOSSARY 553 mPW1S mPW1PW91
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ACRONYM GLOSSARY 555 SF-CISD Spin-f
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558 APPENDIX B H 3 C CH 3 H H H a
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560 APPENDIX B Linear molecule? no
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562 APPENDIX B Table B.5 Product ru
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Appendix C Spin Algebra C.1 Spin Op
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function we have SPIN ALGEBRA 567
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SPIN ALGEBRA 569 + = 1 1 ( 2 2 α(
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C.3 UHF Wave Functions SPIN ALGEBRA
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SPIN ALGEBRA 573 = 〈cs s |H |cs s
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Appendix D Orbital Localization D.1
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ORBITAL LOCALIZATION 577 〈|H |〉
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E rel (kcal mol −1 ) 10 8 6 4 2 0
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582 INDEX B3PW91, 266-267, 284, 288
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584 INDEX Convergence (continued) f
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Global minimum, 23, 46, 97, 146, 38
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Matrix diagonalization, (see also S
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primitive, 168-173 Slater-type, 134
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Reductive dechlorination, 422-424 R
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SYBYL, 58 Symmetry, 182-188, 209, 2
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Essentials of Computational Chemistry

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