Siam Quantum Version 1.2.2

Post date: Sep 5, 2014 5:30:26 PM

is a major bugfix and performance improvement release

What's new.

• Export molecular orbitals in Gaussian format using option -GAUSSIAN so that it can be visualized using Gabedit program
• The Nitrogen molecule problem solved
  • About 4 times faster than the previous version due to i) Better handling of memory usage, ii) Use weighted density matrix coupled with Schwarz pre-screening, iii) compute change of Fock matrix instead of its absolute value, and iv) using identity matrix as an initial guess for density matrix making it converges faster
  • Increase accuracy due to smaller Schwarz cutoff value