Siam Quantum 2

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