Hybrid orbitals¶

Author Audun Skau Hansen ✉️

The Hylleraas Centre for Quantum Molecular Sciences, 2022

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In [1]:

import braketlab as bk
import numpy as np

a = 5.0
 
pos = np.array([-5.0,0.0, 0.0])
 
s1 = bk.basisbank.get_gto(a, 0,0, position = pos)
p1 = bk.basisbank.get_gto(a, 1,-1, position = pos)
p2 = bk.basisbank.get_gto(a, 1, 0, position = pos)
p3 = bk.basisbank.get_gto(a, 1, 1, position = pos)
 
SP1 = (s1 + p1 + p2 + p3)
 
pos = np.array([-2.5,0.0, 0.0])
 
s1 = bk.basisbank.get_gto(a, 0,0, position = pos)
p1 = bk.basisbank.get_gto(a, 1,-1, position = pos)
p2 = bk.basisbank.get_gto(a, 1, 0, position = pos)
p3 = bk.basisbank.get_gto(a, 1, 1, position = pos)
 
SP2 = (s1 - p1 + p2 - p3)
 
pos = np.array([0.0,0.0, 0.0])
 
s1 = bk.basisbank.get_gto(a, 0,0, position = pos)
p1 = bk.basisbank.get_gto(a, 1,-1, position = pos)
p2 = bk.basisbank.get_gto(a, 1, 0, position = pos)
p3 = bk.basisbank.get_gto(a, 1, 1, position = pos)
 
SP3 = (s1 + p1 - p2 - p3)
 
pos = np.array([2.5,0.0, 0.0])
 
s1 = bk.basisbank.get_gto(a, 0,0, position = pos)
p1 = bk.basisbank.get_gto(a, 1,-1, position = pos)
p2 = bk.basisbank.get_gto(a, 1, 0, position = pos)
p3 = bk.basisbank.get_gto(a, 1, 1, position = pos)
 
SP4 = (s1 - p1 - p2 + p3)
 
 
SPV = SP1 + SP2 + SP3 + SP4 #.view()
SPv = SPV.view()
SPv

import braketlab as bk import numpy as np a = 5.0 pos = np.array([-5.0,0.0, 0.0]) s1 = bk.basisbank.get_gto(a, 0,0, position = pos) p1 = bk.basisbank.get_gto(a, 1,-1, position = pos) p2 = bk.basisbank.get_gto(a, 1, 0, position = pos) p3 = bk.basisbank.get_gto(a, 1, 1, position = pos) SP1 = (s1 + p1 + p2 + p3) pos = np.array([-2.5,0.0, 0.0]) s1 = bk.basisbank.get_gto(a, 0,0, position = pos) p1 = bk.basisbank.get_gto(a, 1,-1, position = pos) p2 = bk.basisbank.get_gto(a, 1, 0, position = pos) p3 = bk.basisbank.get_gto(a, 1, 1, position = pos) SP2 = (s1 - p1 + p2 - p3) pos = np.array([0.0,0.0, 0.0]) s1 = bk.basisbank.get_gto(a, 0,0, position = pos) p1 = bk.basisbank.get_gto(a, 1,-1, position = pos) p2 = bk.basisbank.get_gto(a, 1, 0, position = pos) p3 = bk.basisbank.get_gto(a, 1, 1, position = pos) SP3 = (s1 + p1 - p2 - p3) pos = np.array([2.5,0.0, 0.0]) s1 = bk.basisbank.get_gto(a, 0,0, position = pos) p1 = bk.basisbank.get_gto(a, 1,-1, position = pos) p2 = bk.basisbank.get_gto(a, 1, 0, position = pos) p3 = bk.basisbank.get_gto(a, 1, 1, position = pos) SP4 = (s1 - p1 - p2 + p3) SPV = SP1 + SP2 + SP3 + SP4 #.view() SPv = SPV.view() SPv

Out[1]:

BraketView(ao=[1], bg_color=[0.0, 0.0, 0.0], fragment_shader='uniform vec3 user_color;\nuniform float time;\n\…