A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
SUBSYSTEM : 1
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1 2 3 4
LOCALIZATION REGION : 1
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1
EIGENVALUES [Eh] AND OCCUPANCIES
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-0.7036160455 2.0000000000
-0.3813750064 2.0000000000
-0.3813734945 2.0000000000
-0.2634751222 2.0000000000
0.3725047451 0.0000000000
0.3725175619 0.0000000000
0.6372862815 0.0000000000
MULLIKEN POPULATIONS AND NET ATOMIC CHARGES
---------------------------------------------
1 5.6844847252 -0.6844847252
2 0.7718389471 0.2281610529
3 0.7718390408 0.2281609592
4 0.7718372868 0.2281627132
DIPOLE MOMENT [a.u.]
----------------------
x y z
0.1582655989 0.2744548179 0.3536203431
NORM : 0.4747849976
DIPOLE MOMENT [Debye]
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x y z
0.4022710243 0.6975945594 0.8988132521
NORM : 1.2067830826
ENERGY CONTRIBUTION [Eh]
--------------------------
ENERGY H0 = -3.6070316761
ENERGY SCC = 0.0063050869
ENERGY 3RD = -0.0031791605
TOTAL ELECTRONIC ENERGY = -3.6039057496
REPULSIVE ENERGY = 0.0701677042
TOTAL ENERGY = -3.5337380454