def main():
r = 1./0.5291772 # conversion factor modified
h2o=Molecule('h2o',atomlist = [(8,(0,0,0)),(1,(r,0,0)),(1,(0,r,0))])
en,orbe,orbs = dft(h2o,functional='SVWN')
return en
def main():
r = 1. / 0.5291772 # conversion factor modified
h2o = Molecule('h2o',
atomlist=[(8, (0, 0, 0)), (1, (r, 0, 0)), (1, (0, r, 0))])
en, orbe, orbs = dft(h2o, functional='SVWN')
return en
def main():
r = 1.0 / 0.5291772 # conversion factor modified
h2o = Molecule("h2o", atomlist=[(8, (0, 0, 0)), (1, (r, 0, 0)), (1, (0, r, 0))])
en, orbe, orbs = dft(h2o)
return en
def main():
en,orbe,orbs = dft(Molecule('He',atomlist=[(2,(0,0,0))]))
return en