General formalism for the application of explicitly correlated Gaussian-type basis functions for nonadiabatic calculations on many-body systems is presented. In this approach the motions of all particles are correlated in the same time. The energy associated with the external degrees of freedom, i.e., the motion of the center of mass, is eliminated in an effective way from the total energy of the system. In order to achieve this, methodology for construction of the many-body nonadiabatic wave function and algorithms for evaluation of the multicenter and multiparticle integrals involving explicitly correlated Gaussian cluster functions are derived. Next the computational implementation of the method is discussed. Finally, variational calculations for a model three-body system are presented.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry