The QMC Chem code

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One of our main activities is the development of the massively parallel QMC code QMC=Chem.

Current Features


  • VMC
  • DMC
  • Jastrow factor optimization
  • CI coefficients optimization

Wave functions

  • Single determinant
  • Multi-determinant
  • Multi-Jastrow
  • Nuclear cusp correction


Practical aspects

  • Very low memory requirements
  • Runs on a large number of processors : tested on 512 processors at the CALMIP cluster, and on 1000 processors on the EGEE European grid.
  • Checkpointing
  • Fail safe : if the code is aborted, the data is kept. This feature is very useful in grid environments.
  • Easy development with the IRPF90 tool.

Features under development


  • Molecular Forces
  • Moments (dipole, quadrupole,...)
  • Electron density
  • ZV-ZB EPLF estimator

Practical aspects

  • Graphical interface for input and output