MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes.

Matthias Kolb Walter Thiel

Published in: J. Comput. Chem. (1993)

Keyphrases

optimization problems
maximum likelihood
real time
databases
database
artificial intelligence
case study
multiscale
parameter estimation
global optimization
parameter values
fine tuning
measured data