In [2]:

    

from Molecule import Molecule
from renderMolecule import renderMolecule
import NumericalDerivative as nd
from SCF import SCF
meth = Molecule('Molecules/badmeth.mol')
hyd = Molecule('Molecules/hyd.mol')
import numpy as np


    

In [3]:

    

hyd.cartMatrix[0,2] = 0
hyd.cartMatrix[1,2] = 3
rend = renderMolecule(hyd)


    

In [4]:

    

nd.Optimize(hyd,rend = rend)


    

    




0.213436798741
0.231240862182
0.239739772656
0.226462285784
0.175278841718
0.0796617810762
0.00431461407646
0.0005966351343
9.18537636701e-05
7.10889595793e-06






    
Out[4]:





[array([[ 0.        ,  0.        ,  0.15092261],
        [ 0.        ,  0.        ,  2.84907739]]),
 array([[ 0.        ,  0.        ,  0.3144357 ],
        [ 0.        ,  0.        ,  2.68556652]]),
 array([[ 0.        ,  0.        ,  0.48395676],
        [ 0.        ,  0.        ,  2.51604435]]),
 array([[ 0.        ,  0.        ,  0.64408867],
        [ 0.        ,  0.        ,  2.35591022]]),
 array([[ 0.        ,  0.        ,  0.76802953],
        [ 0.        ,  0.        ,  2.23196936]]),
 array([[ 0.        ,  0.        ,  0.82435891],
        [ 0.        ,  0.        ,  2.17563998]]),
 array([[ 0.        ,  0.        ,  0.82740981],
        [ 0.        ,  0.        ,  2.17258908]]),
 array([[ 0.        ,  0.        ,  0.82698792],
        [ 0.        ,  0.        ,  2.17301097]]),
 array([[ 0.        ,  0.        ,  0.82705232],
        [ 0.        ,  0.        ,  2.17294546]]),
 array([[ 0.        ,  0.        ,  0.82704676],
        [ 0.        ,  0.        ,  2.1729499 ]])]

In [3]:

    

water = Molecule('Molecules/wat.mol')


    

In [6]:

    

res = SCF(water)
res.TotalEnergy


    

    
Out[6]:





-74.942079928192314

In [ ]: