PyQuante

• PyQuante Home
• News
• Installation
• PyQuante Cookbook
  • Water HF (Old)
  • Water HF (New)
  • Water DFT (Old)
  • Water DFT (New)
  • Partial Charges
  • Computing 3D density
• User's Guide

Running a DFT Calculation on Hydrogen using New DFTSolver

With the new v1.6 solvers these calculations could be run via:

>>> from PyQuante import SCF, Molecule>>> h2 = Molecule('h2',[(1,(0,0,0)),(1,(1.4,0,0))])>>> lda = SCF(h2,method="DFT")>>> lda.iterate()>>> blyp = SCF(h2,method="DFT",functional="BLYP")>>> blyp.iterate()>>> print "DFT Results: LDA = %f BLYP = %f" % (lda.energy,blyp.energy)