Abstract:
We developed the concept of split-'t to deal with the large molecules (in
terms of the number of electrons and nuclear charge Z). This naturally
leads to partitioning the local energy into components due to each electron
shell. The minimization of the variation of the valence shell local energy is
used to optimize a simple two parameter CuH wave function.
Molecular properties (spectroscopic constants and the dipole moment) are
calculated for the optimized and nearly optimized wave functions using the
Variational Quantum Monte Carlo method. Our best results are comparable
to those from the single and double configuration interaction (SDCI)
method.
