A general program to fit global adiabatic potential energy surfaces of up to tetratomic
molecules to ab initio points and available spectroscopic data for simple diatomics is …

A general program to fit global potential energy surfaces of ABC, AB 2, and A 3 triatomic
molecules to ab initio points is reported. It is based on the Combined-Hyperbolic-Inverse …

We assess benchmark correlation energies for 130 systems in test sets A24 and TS-106
both with the canonical CCSD (T) and explicitly correlated CCSD (T)-F12 methods. Aiming …

Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X
Σ1g+⁠, B Δ1g⁠, and B′ Σ1g+ states of C2 | The Journal of Chemical Physics | AIP Publishing …

We report the first global ab initio-based potential energy surface (PES) for ground-state
triplet C3 (3A′) based on accurate energies extrapolated to the complete basis set (CBS) …

Abstract An improved Hulburt‐Hirschfelder (IHH) quantum mechanical anharmonic oscillator
model which describes the exact analytical potential energy curves (PECs) of diatomic …

We propose a two-step genetic algorithm (GA) to fit potential energy curves to both ab initio
and spectroscopic data. In the first step, the GA is applied to fit only the ab initio points; the …

A recently proposed scheme that enables high quality molecular potentials to be obtained
from small basis set calculations via scaling and extrapolation of the electron correlation to …

A fully ab initio-based potential energy surface is first reported for the ground electronic state
of the C 3 radical using the double many-body expansion (DMBE) method. The DMBE form …

A recently proposed scheme that enables a potential energy surface corresponding to a
calculation with a large target basis set to be obtained from small basis set calculations via …