Commit 17b395f2 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

add mix_tight

parent 417a0294
......@@ -88,6 +88,9 @@ def from_fchk(xyz, bas, fch, cycle=2):
mf.kernel(dm)
return mf
def mix_tight(xyz, bas, charge=0, xc=None):
return mix(xyz, bas, charge, 'tight', xc=xc)
def mix(xyz, bas, charge=0, conv='loose', cycle=5, skipstb=False, xc=None):
mol = gto.Mole()
mol.atom = xyz
......
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