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
------------------
1 2 3 4 5 6 7 8
LOCALIZATION REGION : 1
----------------------------
1
EIGENVALUES [Eh] AND OCCUPANCIES
----------------------------------
-0.8694543804 2.0000000000
-0.7703436850 2.0000000000
-0.7422412650 2.0000000000
-0.5120001699 2.0000000000
-0.4543937810 2.0000000000
-0.4441223873 2.0000000000
-0.4008077920 2.0000000000
-0.3819050338 2.0000000000
-0.3345303451 2.0000000000
-0.2728611339 2.0000000000
-0.2361562827 2.0000000000
-0.2079717393 2.0000000000
0.0481986188 0.0000000000
0.3646761444 0.0000000000
0.4053694026 0.0000000000
0.4845199670 0.0000000000
0.5028394970 0.0000000000
0.7898343790 0.0000000000
0.9273568986 0.0000000000
1.2077159260 0.0000000000
MULLIKEN POPULATIONS AND NET ATOMIC CHARGES
---------------------------------------------
1 3.2805713384 0.7194286616
2 6.6870703752 -0.6870703752
3 5.4947273490 -0.4947273490
4 5.4947261272 -0.4947261272
5 0.7409139883 0.2590860117
6 0.7805381755 0.2194618245
7 0.7409145108 0.2590854892
8 0.7805381356 0.2194618644
DIPOLE MOMENT [a.u.]
----------------------
x y z
-0.1369117395 -1.8941191154 0.0000000000
NORM : 1.8990608331
DIPOLE MOMENT [Debye]
-----------------------
x y z
-0.3479949281 -4.8143705396 0.0000000000
NORM : 4.8269311330
ENERGY CONTRIBUTION [Eh]
--------------------------
ENERGY H0 = -11.7278185382
ENERGY SCC = 0.0475480353
ENERGY 3RD = -0.0075077736
TOTAL ELECTRONIC ENERGY = -11.6877782766
REPULSIVE ENERGY = 0.3479008717
TOTAL ENERGY = -11.3398774049