Machine Learning Configuration Interaction for ab Initio Potential Energy Curves

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer.

A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consist...

An ab initio Potential Energy Surface for the Ne-CO

An ab initio potential energy surface for Ne–CO

A new ab initio two-dimensional potential energy surface for the Ne–CO interaction is described. The surface was obtained by the supermolecule method at the CCSD~T! level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory ~SAPT! surface of Moszynski et al. @J. Phys. Chem. A 101, 4690 ~1997!#. The new surface gives modestly better pred...

Ab initio study of NaRb: Potential energy curves, spectroscopic constants and atomic polarizabilities

Using an ab initio approach involving a non-empirical pseudopotentials for Na and Rb atoms, the adiabatic potential energy curves of 26 electronic states of NaRb ionic molecule dissociating up to Na(4p) + Rb and Na + Rb(7s) have been investigated. Their molecular spectroscopic constants have been derived and compared with the available theoretical works. Furthermore, the transition dipole momen...