A gallery of gaussian type orbitals¶

Author Audun Skau Hansen ✉️

The Hylleraas Centre for Quantum Molecular Sciences, 2022

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In [ ]:

import braketlab as bk
import numpy as np

p = bk.basisbank.get_gto(20.0, 0,0, position = np.array([-.5, 2,0]))
#p.energy = [.05]

for l in range(1,5):
    for m in range(-l, l+1):
        pn = bk.basisbank.get_gto(20.0, l,m, position = np.array([m-.5,2-l,0]))
        #pn.energy = [.2*l]
        p += pn
        
mp = p.view(web = False)

import braketlab as bk import numpy as np p = bk.basisbank.get_gto(20.0, 0,0, position = np.array([-.5, 2,0])) #p.energy = [.05] for l in range(1,5): for m in range(-l, l+1): pn = bk.basisbank.get_gto(20.0, l,m, position = np.array([m-.5,2-l,0])) #pn.energy = [.2*l] p += pn mp = p.view(web = False)

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mp

mp

In [ ]:

from ipywidgets.embed import embed_minimal_html

from ipywidgets.embed import embed_minimal_html

In [ ]:

embed_minimal_html("gto_gallery_4.html", [mp])

embed_minimal_html("gto_gallery_4.html", [mp])

In [ ]:

import braketlab as bk
import numpy as np

p = bk.basisbank.get_gto(20.0, 0,0, position = np.array([-.5, 2,0]))

import braketlab as bk import numpy as np p = bk.basisbank.get_gto(20.0, 0,0, position = np.array([-.5, 2,0]))