Linear Synchronous Transit functionals

Figure 12.10. Potential-energy functions of the S0 state, the locally excited 1 hit states of guanine and cytosine, the lowest1 rnr state, and the tt-jt charge-transfer state of the WC conformer (a), the conformer B (b), and the conformer C (c) of the CG dimer. The PE functions have been calculated along the linear-synchronous-transit proton-transfer reaction path from the S0 minimum to the biradical minimum. Insets show the potential-energy function of the locally excited 1mr state of guanine calculated along the minimum-energy path for stretching of the NH bond...

BFGS = Broyden - Fletcher - Goldfarb - Shanno DFP = Davidson-Fletcher-Powell EF = eigenvector following GDIIS = geometry optimization by direct inversion of the iterative subspace LST = linear synchronous transit QST = quadratic synchronous transit RFO = rational function optimization. 

CPR = conjugate peak refinement GDIIS = geometry direct inversion in the iterative subspace GE = gradient extremal LST = linear synchronous transit LTP = line then plane LUP = locally updated planes NR = Newton-Raph-son P-RFO = partitioned rational function optimization QA = quadratic approximation QST = quadratic synchronous transit SPW = self-penalty walk STQN = synchronous transit-guided quasi-Newton TRIM = trust radius image minimization TS = transition structure. 

Linear dependence of basis functions, 164 Linear response function, 261 Linear scaling techniques, 80 Linear Synchronous Transit (LST) optimization method, 328 Local Density Approximation (LDA), Local Spin Density Approximation (LSDA) functionals, 182 Local minimum, 339 Localized Molecular Orbitals (LMO), 227 Localized orbital methods, 227 Localized Orbital/local oRiGin (LORG), for calculating magnetic properties, 252 Locally Updated Planes (LUP) optimization method, 330... 

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