Siam Quantum Version 1.2.13

Post date: Aug 30, 2019 10:33:52 AM

is a minor upgrade accompanying our manuscript "Understanding electron correlation energy through density functional theory"

What's new

• The new exchange and correlation energy as described in the manuscript.
• Use option -DFT=CHACHIYO to test the functional
• To reproduce the data as shown in the supplementary material, you need execute 3 following commands.

#sq.exe he.xyz tzp.txt -SCHECK -U -MAXMEM=1024

#sq.exe he.xyz qzp_spdf.txt -GUESS=CHECK -SCHECK -U -MAXMEM=1024

#sq.exe he.xyz qzp_spdf.txt -GUESS=CHECK -U -MAXMEM=1024 -DFT=CHACHIYO

The first command produces the hartree-fock initial guess density using smaller basis set. The second reads the initial guess density and produces hartree-fock density at the QZP basis. The third command performs the actual run with the QZP basis (without H, I orbitals). Please do not forget to specify molecular charge and spin multiplicity as indicated in the supplementary material.

Get it now

Source code and Windows XP executable

TZP basis set

QZP (without H,I orbital) basis set

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.