FOMD - Floating Orbital Molecular Dynamics

Welcome to the website of ForPleasure - a program for floating orbital molecular dynamics (FOMD) simulations.

FOMD indicates that ab initio molecular dynamics simulations are performed at the Hartree-Fock level of theory. The basis functions are, however, not atom-centered. Instead, the coordinates of the center of the Gaussian Type functions are optimized at each step of the MD trajectory. Currently, the following features are implemented in ForPleasure:

  • SCF energy and gradient evaluation
  • FO scheme applying a quasi-Newton optimization routine
  • velocity-Verlet integration algorithm
  • electron and spin density output
  • evaluation of dipole moments

For the respective references and further information see:

  • Eva Perlt, Marc Brüssel and Barbara Kirchner
    Phys. Chem. Chem. Phys., 16, 6997-7005 (2014);
    DOI: 10.1039/C3CP54797C
  • Eva Perlt, Christina Apostolidou, Melanie Eggers, and Barbara Kirchner
    International Journal of Chemistry, 8, 194 - 202 (2016);
    DOI: 10.5539/ijc.v8n1p194
Impressum Last modified 14.03.2017 W. Reckien