# GFIT4C

Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems A 2 B 2 and ABC 2. Global potential energy surfaces (GPES) for tetratomic molecular systems, containing at least one group of two identical nuclei, which fit ab initio data can be obtained preserving the accuracy of the ab initio points. The permutational symmetry of the potential, corresponding to the two identical nuclei, is treated analytically by a new version of the previously published program GFIT4C (Computer Physics Communications catalogue number: ADNB). The global fit obtained fulfills the stringent criteria needed for molecular dynamical calculations. The program outputs a Fortran-77 program in a form such that the potential and its derivatives with respect to coordinates can be evaluated readily and accurately at arbitrary geometries.

## References in zbMATH (referenced in 3 articles )

Showing results 1 to 3 of 3.

Sorted by year (- Aguado, Alfredo; Tablero, César; Paniagua, Miguel: Global fit of ab initio potential energy surfaces. II. 1: Tetraatomic systems $ABCD$ (2001)
- Tablero, César; Aguado, Alfredo; Paniagua, Miguel: Global fit of ab initio potential energy surfaces. II.2: Tetratomic systems $A_2B_2$ and $ABC_2$ (2001)
- Aguado, Alfredo; Tablero, César; Paniagua, Miguel: Global fit of ab initio potential energy surfaces. I: Triatomic systems (1998)