Siam Quantum Version 1.2.4

Post date: Sep 5, 2014 5:35:38 PM

is a minor speed enhancement release

What's new.

• DIIS method allows faster convergence.
• Partially store integrals in memory to avoid repetitions (see -MAXMEM option)
• Better schwarz screening of primitive Gaussian functions to avoid small integrals
• Yet another recursive relation of Taketa et al. method (1969)
• Electrostatic properties calculations such as electric potential and field. See ref. Nanta Sophonrat (2011)
• Add-in contribution: Quantum Molecular Dynamics (src\contrib\qmd). See ref. Chutchawan Jaisuk (2011)