A simplex optimized INDO calculation of 13C chemical shifts in hydrocarbons
- 1 March 1980
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 1 (1) , 36-45
- https://doi.org/10.1002/jcc.540010105
Abstract
The variable‐size simplex optimization method is used to reparametrize the I + A and β parameters of an INDO approximation to the perturbed Hartree–Fock calculation of 13C chemical shifts in hydrocarbons. The absolute shifts for 39 nuclei in a set of molecules containing up to four carbons are reproduced within a standard error of 9.9 ppm for an unconstrained optimization and to a standard error of 10.0 ppm for an optimization constrained to yield gross atomic charges in agreement with double‐zeta ab initio calculations.Keywords
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