Amolqc

  Amolqc Logo Copyright: M. Heuer
 
 

Atoms and Molecules with quantum Monte Carlo

Amolqc is an open source software package for electron structure calculations with quantum Monte Carlo (QMC).
The code features strong multideterminant and optimization capabilities.

The following methods and features are implemented:

  • variational Monte Carlo
  • diffusion Monte Carlo
  • orbital, CI, and Jastrow parameter optimization
  • effective core potentials
  • several accurate Jastrow correlation functions
  • |Ψ|² analysis
  • STO and GTO basis sets
  • wave function generation from Gaussian, Gamess, Molpro, and XMVB output

Until its release under the GPLv3 license, the software is available upon .