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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, Density Function Theory, and MP2 method.
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, DFT, and MP2 energies of molecules with the numerical results in excellent agreement with the standard quantum chemistry software such as GAMESS
DFT is available with various functionals such as the Dirac exchange, the VWN correlation, and the simplest yet accurate electron correlation energy, the “Chachiyo's formula”. Chachiyo exchange-correlation GGA is also available. Other GGA and hybrid such as B3LYP, PBE, BLYP are supported through LibXC
Perform post SCF calculations such as electron density, molecular orbital, and dipole moment
Very Fast and support parallel calculation on multiple CPUs
Geometry optimization and simple population analysis
Vibration analysis and zero point energy (ZPE)
Quantum Molecular Dynamics
Support External Uniform Electric Field
Excited Energies and Oscillator Strength
Minimum Energy Crossing Point (MECP)
Free (GPL License), support both Linux and Windows
On-going
ESP Charge Fit
MP2 gradient
Future
Spectroscopic parameter prediction
Support periodic system such crystal and carbon nanotube, especially at MP2 level
Graphic User Interface (GUI)
A book on electronic structure theory (in Thai language