Ls. Costa et al., Generalized rotating wave function for quantum Monte Carlo calculations ofrovibrational levels of n-body systems - art. no. 012506, PHYS REV A, 6001(1), 2000, pp. 2506
We propose a generalization of the method proposed by Prudente and Acioli [
Chem. Phys. Lett. 302, 249 (1999)] to compute rovibrational spectra of mole
cular systems. We present the expressions of the generalized rotating wave
function for n-hody systems. We discuss the advantages of the current appro
ach over traditional variational methods. We also obtain an important relat
ion for the Euler angles in terms of the Cartesian components of Jacobi vec
tors. expressions that are needed to compute the matrix elements utilizing
the correlation function quantum Monte Carlo method.