Siam Quantum Version 1.2.14

Post date: Oct 19, 2019 10:03:40 AM

is a major feature enhancement release

• DFT functionals are now available via LibXC such as B3LYP, PBE, or Chachiyo (GGA

Try option: -DFT=B3LYP or -DFT=CHACHIYO or -DFT=PBE

or via LibXC

-LIBXC=gga_x_chachiyo+gga_c_chachiyo OR

-LIBXC=hyb_gga_xc_b3lyp

please visit LibXC website for available functionals and their names

• The main source code GUI is now upgraded to Code::Block 17
• We compiled lapack and libxc, so only SQ.EXE is distributed without DLLs. The precompiled libraries are in the libs_win32 directory.
• For programmer, use -DLIBXC when compiling with GCC to add libxc supports

Please cite this work as:

T. Chachiyo et al. (2016) "Siam Quantum: a compact open-source quantum simulation software for molecules," Thailand. see https://sites.google.com/site/siamquantum.

Get it now

• Source code
• Windows XP Executable
  • Linux Executable (compiled with Ubuntu 16.04, 32bit)
  • Basis Set (using GAMESS-US format)