Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
Sándor KristyánGábor I. CsonkaPublished in: J. Comput. Chem. (2001)
Keyphrases
- correlation coefficient
- correlation function
- parameter estimation
- high accuracy
- estimation algorithm
- high precision
- computational cost
- estimated parameters
- estimation process
- estimation accuracy
- fitting method
- sensitivity analysis
- classification accuracy
- energy minimization
- cross correlation
- correlation analysis
- error rate
- parameter estimates
- input data
- initial estimates
- highly accurate
- linear least squares
- least squares
- parameters estimation
- em algorithm
- correlation filters
- energy function
- window size
- maximum likelihood estimation
- energy functional