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2.2 POTENTIAL ENERGY FUNCTIONAL FOR
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2.2 POTENTIAL ENERGY FUNCTIONAL FOR
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2.2 POTENTIAL ENERGY FUNCTIONAL FOR
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2.3 FORCE-FIELD ENERGIES AND THERMO
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Heat of formation A E nb (A) 2.4 GE
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gradient vector, g, which is define
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Eq. (2.38) as 2.4 GEOMETRY OPTIMIZA
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2.4 GEOMETRY OPTIMIZATION 47 that t
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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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2.5 MENAGERIE OF MODERN FORCE FIELD
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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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3.5 ENSEMBLE AND DYNAMICAL PROPERTY
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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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108 4 FOUNDATIONS OF MOLECULAR ORBI
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110 4 FOUNDATIONS OF MOLECULAR ORBI
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112 4 FOUNDATIONS OF MOLECULAR ORBI
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114 4 FOUNDATIONS OF MOLECULAR ORBI
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116 4 FOUNDATIONS OF MOLECULAR ORBI
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118 4 FOUNDATIONS OF MOLECULAR ORBI
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120 4 FOUNDATIONS OF MOLECULAR ORBI
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122 4 FOUNDATIONS OF MOLECULAR ORBI
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124 4 FOUNDATIONS OF MOLECULAR ORBI
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126 4 FOUNDATIONS OF MOLECULAR ORBI
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128 4 FOUNDATIONS OF MOLECULAR ORBI
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130 4 FOUNDATIONS OF MOLECULAR ORBI
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132 5 SEMIEMPIRICAL IMPLEMENTATIONS
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134 5 SEMIEMPIRICAL IMPLEMENTATIONS
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136 5 SEMIEMPIRICAL IMPLEMENTATIONS
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138 5 SEMIEMPIRICAL IMPLEMENTATIONS
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140 5 SEMIEMPIRICAL IMPLEMENTATIONS
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142 5 SEMIEMPIRICAL IMPLEMENTATIONS
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144 5 SEMIEMPIRICAL IMPLEMENTATIONS
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146 5 SEMIEMPIRICAL IMPLEMENTATIONS
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148 5 SEMIEMPIRICAL IMPLEMENTATIONS
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150 5 SEMIEMPIRICAL IMPLEMENTATIONS
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152 5 SEMIEMPIRICAL IMPLEMENTATIONS
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154 5 SEMIEMPIRICAL IMPLEMENTATIONS
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156 5 SEMIEMPIRICAL IMPLEMENTATIONS
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158 5 SEMIEMPIRICAL IMPLEMENTATIONS
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160 5 SEMIEMPIRICAL IMPLEMENTATIONS
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162 5 SEMIEMPIRICAL IMPLEMENTATIONS
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164 5 SEMIEMPIRICAL IMPLEMENTATIONS
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166 6 AB INITIO HARTREE-FOCK MO THE
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168 6 AB INITIO HARTREE-FOCK MO THE
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170 6 AB INITIO HARTREE-FOCK MO THE
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172 6 AB INITIO HARTREE-FOCK MO THE
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174 6 AB INITIO HARTREE-FOCK MO THE
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176 6 AB INITIO HARTREE-FOCK MO THE
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178 6 AB INITIO HARTREE-FOCK MO THE
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180 6 AB INITIO HARTREE-FOCK MO THE
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182 6 AB INITIO HARTREE-FOCK MO THE
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184 6 AB INITIO HARTREE-FOCK MO THE
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186 6 AB INITIO HARTREE-FOCK MO THE
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188 6 AB INITIO HARTREE-FOCK MO THE
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190 6 AB INITIO HARTREE-FOCK MO THE
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192 6 AB INITIO HARTREE-FOCK MO THE
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194 6 AB INITIO HARTREE-FOCK MO THE
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196 6 AB INITIO HARTREE-FOCK MO THE
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198 6 AB INITIO HARTREE-FOCK MO THE
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200 6 AB INITIO HARTREE-FOCK MO THE
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202 6 AB INITIO HARTREE-FOCK MO THE
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204 7 INCLUDING ELECTRON CORRELATIO
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206 7 INCLUDING ELECTRON CORRELATIO
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208 7 INCLUDING ELECTRON CORRELATIO
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210 7 INCLUDING ELECTRON CORRELATIO
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212 7 INCLUDING ELECTRON CORRELATIO
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214 7 INCLUDING ELECTRON CORRELATIO
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216 7 INCLUDING ELECTRON CORRELATIO
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218 7 INCLUDING ELECTRON CORRELATIO
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220 7 INCLUDING ELECTRON CORRELATIO
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222 7 INCLUDING ELECTRON CORRELATIO
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224 7 INCLUDING ELECTRON CORRELATIO
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226 7 INCLUDING ELECTRON CORRELATIO
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228 7 INCLUDING ELECTRON CORRELATIO
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230 7 INCLUDING ELECTRON CORRELATIO
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232 7 INCLUDING ELECTRON CORRELATIO
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234 7 INCLUDING ELECTRON CORRELATIO
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236 7 INCLUDING ELECTRON CORRELATIO
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238 7 INCLUDING ELECTRON CORRELATIO
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240 7 INCLUDING ELECTRON CORRELATIO
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242 7 INCLUDING ELECTRON CORRELATIO
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244 7 INCLUDING ELECTRON CORRELATIO
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246 7 INCLUDING ELECTRON CORRELATIO
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248 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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262 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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270 8 DENSITY FUNCTIONAL THEORY whe
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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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284 8 DENSITY FUNCTIONAL THEORY Tab
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286 8 DENSITY FUNCTIONAL THEORY Tab
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288 8 DENSITY FUNCTIONAL THEORY Tab
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290 8 DENSITY FUNCTIONAL THEORY Tab
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292 8 DENSITY FUNCTIONAL THEORY Tab
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294 8 DENSITY FUNCTIONAL THEORY con
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296 8 DENSITY FUNCTIONAL THEORY Tab
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298 8 DENSITY FUNCTIONAL THEORY Tab
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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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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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9.1 PROPERTIES RELATED TO CHARGE DI
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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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9.3 SPECTROSCOPY OF NUCLEAR MOTION
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Energy hn 0→1 9.3 SPECTROSCOPY OF
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9.3 SPECTROSCOPY OF NUCLEAR MOTION
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9.3 SPECTROSCOPY OF NUCLEAR MOTION
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9.3 SPECTROSCOPY OF NUCLEAR MOTION
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9.3 SPECTROSCOPY OF NUCLEAR MOTION
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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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366 10 THERMODYNAMIC PROPERTIES the
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368 10 THERMODYNAMIC PROPERTIES Ene
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370 10 THERMODYNAMIC PROPERTIES the
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372 10 THERMODYNAMIC PROPERTIES 10.
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374 10 THERMODYNAMIC PROPERTIES gen
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376 10 THERMODYNAMIC PROPERTIES the
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378 10 THERMODYNAMIC PROPERTIES whe
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380 10 THERMODYNAMIC PROPERTIES whe
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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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388 11 IMPLICIT MODELS FOR CONDENSE
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390 11 IMPLICIT MODELS FOR CONDENSE
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392 11 IMPLICIT MODELS FOR CONDENSE
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394 11 IMPLICIT MODELS FOR CONDENSE
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396 11 IMPLICIT MODELS FOR CONDENSE
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398 11 IMPLICIT MODELS FOR CONDENSE
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400 11 IMPLICIT MODELS FOR CONDENSE
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402 11 IMPLICIT MODELS FOR CONDENSE
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404 11 IMPLICIT MODELS FOR CONDENSE
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406 11 IMPLICIT MODELS FOR CONDENSE
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408 11 IMPLICIT MODELS FOR CONDENSE
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410 11 IMPLICIT MODELS FOR CONDENSE
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412 11 IMPLICIT MODELS FOR CONDENSE
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414 11 IMPLICIT MODELS FOR CONDENSE
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416 11 IMPLICIT MODELS FOR CONDENSE
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418 11 IMPLICIT MODELS FOR CONDENSE
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420 11 IMPLICIT MODELS FOR CONDENSE
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422 11 IMPLICIT MODELS FOR CONDENSE
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424 11 IMPLICIT MODELS FOR CONDENSE
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426 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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12.2 COMPUTING FREE-ENERGY DIFFEREN
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∆G 12.2 COMPUTING FREE-ENERGY DIF
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12.2 COMPUTING FREE-ENERGY DIFFEREN
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12.2 COMPUTING FREE-ENERGY DIFFEREN
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12.2 COMPUTING FREE-ENERGY DIFFEREN
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12.2 COMPUTING FREE-ENERGY DIFFEREN
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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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522 15 ADIABATIC REACTION DYNAMICS
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524 15 ADIABATIC REACTION DYNAMICS
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526 15 ADIABATIC REACTION DYNAMICS
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528 15 ADIABATIC REACTION DYNAMICS
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530 15 ADIABATIC REACTION DYNAMICS
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532 15 ADIABATIC REACTION DYNAMICS
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534 15 ADIABATIC REACTION DYNAMICS
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536 15 ADIABATIC REACTION DYNAMICS
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538 15 ADIABATIC REACTION DYNAMICS
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540 15 ADIABATIC REACTION DYNAMICS
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542 15 ADIABATIC REACTION DYNAMICS
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544 15 ADIABATIC REACTION DYNAMICS
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546 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