(May 12, 2016) DFT is now avaiable

Post date: May 12, 2016 11:12:29 AM

Density Functional Theory is now available. Currently, LDA and Hybrid are supported such as Slater Exchange, VWN5, and HF+Slater hybrid. The results should be practically identical to the well-established software such as GAMESS.

The option -LDA uses Slater exchange and VWN5 correlation; while the option -HALF uses 0.5*HF + 0.5*Slater exchange and VWN5 correlation.

GGA correction such as Beck88 or LYP along with faster calculations should be done soon after some code optimization, please see version 1.2.10 (Gamma) in Download to try it out.