Welcome

Siam Quantum (SQ)

is an ab initio quantum chemistry program that uses quantum mechanics to determine the total energy and wave function of molecules within the framework of Hartee-Fock method.



News

  • August 15, 2010 - Minor bug fix version 1.2.1 is here. See download section for details
  • Errata! - Energy of Nitrogen Molecule
  • July 12, 2010 - Version 1.2.0 is here. Unrestricted Hartree-Fock is now available. See download section for details
  • March 19, 2010 - FAQ added in the documentation section
  • March 18, 2010 - Version 1.1.0 is here. Much faster! See download section for calculation on buckyball (C60) and further details


Features

  • develop source code and documentation originally for academic purposes in order to introduce Thai students to the field of electronic structure calculations
  • calculate Hartree-Fock energies of molecules with the results comparable to the standard quantum chemistry software such as Gaussian and GAMESS
  • perform post SCF calculations such as electron density or molecular orbitals
  • is free (GPL License), support both Linux and Windows


* The figure shows molecular orbital of a triplet dioxygen molecule calculated by Siam Quantum.

On-going

  • Geometry optimization
  • Compute forces on nuclei


Future

  • Density Functional Theory (DFT)
  • Spectroscopic parameter prediction
  • Faster two-electron integral calculations
  • Support parallel calculation on Linux cluster
  • Graphic User Interface (GUI)
  • a book on electronic structure theory (in Thai language)
Syndicate content