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FarDFT/Data/H2_aug-cc-pvdz_RMFL20_RMFL20_0.175.out

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2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 2
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 10
------------------
------------------
Number of basis functions 18
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.82500000
2 0.17500000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
55 significant shell pairs computed in 0.000819 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.017390 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.009 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 74
Number of angular points = 194
Total number of points = 14356
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 4.3093116530 | -0.8122512242 | -0.0899711057 | 0.097748 | 2.000009 |
| 2 | -0.9814857406 | -0.4503404607 | -0.0714996304 | 0.093299 | 2.000000 |
| 3 | -1.0015944827 | -0.4862747572 | -0.0741252839 | 0.043906 | 2.000001 |
| 4 | -1.0073169803 | -0.5184927075 | -0.0763929417 | 0.000511 | 2.000001 |
| 5 | -1.0073172733 | -0.5184769685 | -0.0763938659 | 0.000153 | 2.000001 |
| 6 | -1.0073173316 | -0.5183638847 | -0.0763852276 | 0.000009 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2371114210 au
Kinetic energy: 1.0408201175 au
Potential energy: -3.2779315385 au
-------------------------------------------------
Two-electron energy: 0.5155083751 au
Coulomb energy: 1.1102574874 au
Exchange energy: -0.5183638847 au
Correlation energy: -0.0763852276 au
-------------------------------------------------
Electronic energy: -1.7216030459 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0073173316 au
-------------------------------------------------
KS HOMO energy: -12.894057 eV
KS LUMO energy: -1.020192 eV
KS HOMO-LUMO gap: 11.873865 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.73317309 -0.31268013 0.21376493 0.41318814 0.00000000
2 -0.14395471 -0.05838745 0.21267920 6.07185391 0.00000000
3 -0.00771639 -2.81937854 -0.62846871 -4.47681089 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01394046
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02468689
6 -0.02325487 0.02675765 0.01498430 -0.05229710 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.24772816
8 0.00000000 0.00000000 0.00000000 0.00000000 0.43869694
9 0.00945379 0.17999739 0.02351235 1.08620822 0.00000000
10 -0.73316709 0.31272517 0.21365670 -0.41321012 0.00000000
11 -0.14387914 0.05845265 0.21299265 -6.07185881 0.00000000
12 -0.00771702 2.81921703 -0.62894248 4.47684697 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.01394122
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02468823
15 0.02325454 0.02675445 -0.01498991 -0.05229677 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.24770976
17 0.00000000 0.00000000 0.00000000 0.00000000 0.43866435
18 -0.00947420 0.18000187 -0.02367153 1.08621386 0.00000000
6 7 8 9 10
1 0.00000000 0.37570020 0.00000000 0.00000000 0.57087072
2 0.00000000 -0.90220792 0.00000000 0.00000000 -29.59651526
3 0.00000000 0.46610464 0.00000000 0.00000000 3.00272351
4 0.02468689 0.00000000 -0.01232158 -0.00079778 0.00000000
5 -0.01394046 0.00000000 0.00079778 -0.01232158 0.00000000
6 0.00000000 0.01190323 0.00000000 0.00000000 0.01737073
7 0.43869694 0.00000000 1.97327738 0.12776272 0.00000000
8 -0.24772816 0.00000000 -0.12776272 1.97327738 0.00000000
9 0.00000000 1.19846098 0.00000000 0.00000000 -7.41473684
10 0.00000000 0.37569423 0.00000000 0.00000000 -0.57085364
11 0.00000000 -0.90194480 0.00000000 0.00000000 29.59650958
12 0.00000000 0.46613406 0.00000000 0.00000000 -3.00271270
13 0.02468823 0.00000000 0.01231890 0.00079761 0.00000000
14 -0.01394122 0.00000000 -0.00079761 0.01231890 0.00000000
15 0.00000000 -0.01190353 0.00000000 0.00000000 0.01737100
16 0.43866435 0.00000000 -1.97328562 -0.12776325 0.00000000
17 -0.24770976 0.00000000 0.12776325 -1.97328562 0.00000000
18 0.00000000 -1.19852682 0.00000000 0.00000000 -7.41470526
11 12 13 14 15
1 -1.33846656 1.59092957 0.00000000 0.00000000 0.70396508
2 0.62487672 25.39441901 0.00000000 0.00000000 -0.41945344
3 -0.21116772 -0.75528152 0.00000000 0.00000000 0.14757916
4 0.00000000 0.00000000 -0.13908832 -0.65448057 0.00000000
5 0.00000000 0.00000000 -0.65448057 0.13908832 0.00000000
6 -0.01604692 -0.44337794 0.00000000 0.00000000 -0.76326703
7 0.00000000 0.00000000 0.06686744 0.31464499 0.00000000
8 0.00000000 0.00000000 0.31464499 -0.06686744 0.00000000
9 1.00350243 7.17918703 0.00000000 0.00000000 0.47702570
10 -1.33846753 -1.59093515 0.00000000 0.00000000 0.70396226
11 0.62553712 -25.39441519 0.00000000 0.00000000 -0.41944632
12 -0.21125258 0.75527678 0.00000000 0.00000000 0.14758234
13 0.00000000 0.00000000 -0.13908774 -0.65447785 0.00000000
14 0.00000000 0.00000000 -0.65447785 0.13908774 0.00000000
15 0.01604791 -0.44337749 0.00000000 0.00000000 0.76326882
16 0.00000000 0.00000000 0.06686834 0.31464923 0.00000000
17 0.00000000 0.00000000 0.31464923 -0.06686834 0.00000000
18 -1.00366998 7.17918343 0.00000000 0.00000000 -0.47702858
16 17 18
1 0.00000000 0.00000000 -4.41060688
2 0.00000000 0.00000000 8.15148827
3 0.00000000 0.00000000 -0.45539747
4 -1.06761665 0.05893486 0.00000000
5 0.05893486 1.06761665 0.00000000
6 0.00000000 0.00000000 -2.16518144
7 0.77630400 -0.04285374 0.00000000
8 -0.04285374 -0.77630400 0.00000000
9 0.00000000 0.00000000 2.21258425
10 0.00000000 0.00000000 4.41060873
11 0.00000000 0.00000000 -8.15148864
12 0.00000000 0.00000000 0.45539725
13 1.06761838 -0.05893496 0.00000000
14 -0.05893496 -1.06761838 0.00000000
15 0.00000000 0.00000000 -2.16518091
16 -0.77630547 0.04285382 0.00000000
17 0.04285382 0.77630547 0.00000000
18 0.00000000 0.00000000 2.21258453
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.47384786
2 -0.03749137
3 -0.00906389
4 0.06944710
5 0.10605287
6 0.10605287
7 0.25451838
8 0.30355038
9 0.30355038
10 0.38744571
11 0.47461907
12 0.91774749
13 1.21808560
14 1.21808560
15 1.66305707
16 1.83724416
17 1.83724416
18 3.22006220
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0073173316 au
GIC Ensemble energy: -0.9188389827 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1712266996 au
Kinetic energy state 2: 0.4260462304 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6914800851 au
Potential energy state 2: -1.3283455329 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3587918789 au
Hartree energy state 2: 0.4445712775 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6104513191 au
Exchange energy state 2: -0.0842374084 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0836758462 au
Correlation energy state 2: -0.0424005250 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0272419921 au
c ensemble derivative state 1: -0.0013635125 au
xc ensemble derivative state 1: 0.0258784796 au
x ensemble derivative state 2: -0.1284265342 au
c ensemble derivative state 2: 0.0064279873 au
xc ensemble derivative state 2: -0.1219985469 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1154244780 au
Individual energy state 2: 0.0079212090 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1233456869 au
x energy contribution : 0.5262139107 au
c energy contribution : 0.0412753212 au
xc energy contribution : 0.5674892319 au
x ensemble derivative : -0.1556685263 au
c ensemble derivative : 0.0077914998 au
xc ensemble derivative : -0.1478770265 au
-------------------------------------------------
Excitation energy 1 -> 2: 30.5677931209 eV
x energy contribution : 14.3190098536 eV
c energy contribution : 1.1231586980 eV
xc energy contribution : 15.4421685516 eV
x ensemble derivative : -4.2359563609 eV
c ensemble derivative : 0.2120175081 eV
xc ensemble derivative : -4.0239388528 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 7.788 seconds
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