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FarDFT/Data/H2_aug-cc-pvdz_RMFL20_RMFL20_0.475.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 0.52500000
2 0.47500000
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 0.001166 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.025577 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.012 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 | 2.7771679351 | -0.6072232123 | -0.0585261396 | 0.085221 | 2.000006 |
| 2 | -0.7417607085 | -0.4509353600 | -0.0537470748 | 0.030318 | 2.000000 |
| 3 | -0.7454073099 | -0.4888936071 | -0.0556531748 | 0.004898 | 2.000001 |
| 4 | -0.7457260874 | -0.4774748785 | -0.0550028219 | 0.001246 | 2.000001 |
| 5 | -0.7457394148 | -0.4792859159 | -0.0550993053 | 0.000064 | 2.000001 |
| 6 | -0.7457394580 | -0.4793817301 | -0.0551040580 | 0.000002 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8473658364 au
Kinetic energy: 1.0340842049 au
Potential energy: -2.8814500413 au
-------------------------------------------------
Two-electron energy: 0.3873406640 au
Coulomb energy: 0.9218264521 au
Exchange energy: -0.4793817301 au
Correlation energy: -0.0551040580 au
-------------------------------------------------
Electronic energy: -1.4600251723 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7457394580 au
-------------------------------------------------
KS HOMO energy: -16.265960 eV
KS LUMO energy: -2.215450 eV
KS HOMO-LUMO gap: 14.050511 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.78855732 0.49057462 0.24804846 0.40464539 0.00000000
2 -0.10850575 0.84181128 0.12958804 4.43472193 0.00000000
3 -0.00407695 1.65050026 -0.59034269 -4.87333410 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.04571996
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00298263
6 -0.03181204 -0.04203849 0.01854480 -0.04644085 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.49416518
8 0.00000000 0.00000000 0.00000000 0.00000000 0.03223779
9 0.01221495 -0.07316510 0.06878046 0.76568051 0.00000000
10 -0.78855913 -0.49057236 0.24805281 -0.40464361 0.00000000
11 -0.10850413 -0.84181171 0.12960076 -4.43472281 0.00000000
12 -0.00407698 -1.65050250 -0.59034656 4.87333322 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.04572020
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00298264
15 0.03181186 -0.04203889 -0.01854438 -0.04644116 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.49416958
17 0.00000000 0.00000000 0.00000000 0.00000000 0.03223808
18 -0.01221570 -0.07316766 -0.06878152 0.76567898 0.00000000
6 7 8 9 10
1 0.00000000 0.39763764 0.00000000 0.00000000 -0.63556236
2 0.00000000 -0.94281403 0.00000000 0.00000000 28.48188807
3 0.00000000 0.51550411 0.00000000 0.00000000 -3.21963806
4 -0.00298263 0.00000000 -0.00261088 0.00064085 0.00000000
5 0.04571996 0.00000000 0.00064085 0.00261088 0.00000000
6 0.00000000 0.02312194 0.00000000 0.00000000 -0.00484336
7 -0.03223779 0.00000000 1.91351139 -0.46968098 0.00000000
8 0.49416518 0.00000000 -0.46968098 -1.91351139 0.00000000
9 0.00000000 1.13215602 0.00000000 0.00000000 7.04863016
10 0.00000000 0.39764115 0.00000000 0.00000000 0.63556530
11 0.00000000 -0.94279260 0.00000000 0.00000000 -28.48188950
12 0.00000000 0.51550039 0.00000000 0.00000000 3.21963868
13 -0.00298264 0.00000000 0.00261095 -0.00064087 0.00000000
14 0.04572020 0.00000000 -0.00064087 -0.00261095 0.00000000
15 0.00000000 -0.02312161 0.00000000 0.00000000 -0.00484303
16 -0.03223808 0.00000000 -1.91351026 0.46968070 0.00000000
17 0.49416958 0.00000000 0.46968070 1.91351026 0.00000000
18 0.00000000 -1.13216119 0.00000000 0.00000000 7.04863308
11 12 13 14 15
1 -1.28190545 1.60131936 0.00000000 0.00000000 0.72572061
2 0.58228713 26.85452088 0.00000000 0.00000000 -0.43602695
3 -0.20219431 -0.85387590 0.00000000 0.00000000 0.15440490
4 0.00000000 0.00000000 0.11598635 -0.65798125 0.00000000
5 0.00000000 0.00000000 0.65798125 0.11598635 0.00000000
6 -0.01827337 -0.41012647 0.00000000 0.00000000 -0.76257283
7 0.00000000 0.00000000 -0.05810749 0.32963914 0.00000000
8 0.00000000 0.00000000 -0.32963914 -0.05810749 0.00000000
9 1.07027172 7.55466969 0.00000000 0.00000000 0.48954260
10 -1.28190440 -1.60131855 0.00000000 0.00000000 0.72571655
11 0.58220342 -26.85452168 0.00000000 0.00000000 -0.43602624
12 -0.20218452 0.85387622 0.00000000 0.00000000 0.15440448
13 0.00000000 0.00000000 0.11598660 -0.65798266 0.00000000
14 0.00000000 0.00000000 0.65798266 0.11598660 0.00000000
15 0.01827320 -0.41012696 0.00000000 0.00000000 0.76257385
16 0.00000000 0.00000000 -0.05810769 0.32964027 0.00000000
17 0.00000000 0.00000000 -0.32964027 -0.05810769 0.00000000
18 -1.07025053 7.55466938 0.00000000 0.00000000 -0.48954254
16 17 18
1 0.00000000 0.00000000 -4.38250638
2 0.00000000 0.00000000 8.44919356
3 0.00000000 0.00000000 -0.46462382
4 -1.06344790 0.11182668 0.00000000
5 0.11182668 1.06344790 0.00000000
6 0.00000000 0.00000000 -2.17168034
7 0.79095359 -0.08317259 0.00000000
8 -0.08317259 -0.79095359 0.00000000
9 0.00000000 0.00000000 2.29754542
10 0.00000000 0.00000000 4.38250675
11 0.00000000 0.00000000 -8.44919374
12 0.00000000 0.00000000 0.46462388
13 1.06344701 -0.11182659 0.00000000
14 -0.11182659 -1.06344701 0.00000000
15 0.00000000 0.00000000 -2.17167989
16 -0.79095326 0.08317255 0.00000000
17 0.08317255 0.79095326 0.00000000
18 0.00000000 0.00000000 2.29754523
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.59776302
2 -0.08141628
3 -0.02731527
4 0.04104005
5 0.06047363
6 0.06047363
7 0.21437472
8 0.26489940
9 0.26489940
10 0.34397272
11 0.41917012
12 0.83854365
13 1.11556050
14 1.11556050
15 1.55789132
16 1.74194941
17 1.74194941
18 3.10557702
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7457394580 au
GIC Ensemble energy: -0.6253491449 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2960194064 au
Kinetic energy state 2: 0.7445768771 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8412682143 au
Potential energy state 2: -1.8205983764 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4341473802 au
Hartree energy state 2: 0.6093529250 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6670384301 au
Exchange energy state 2: -0.2719716934 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0635449565 au
Correlation energy state 2: -0.0460972727 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0627303806 au
c ensemble derivative state 1: -0.0032393465 au
xc ensemble derivative state 1: 0.0594910341 au
x ensemble derivative state 2: -0.0693335786 au
c ensemble derivative state 2: 0.0035803303 au
xc ensemble derivative state 2: -0.0657532482 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0679080659 au
Individual energy state 2: -0.1362050743 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9317029916 au
x energy contribution : 0.3950667367 au
c energy contribution : 0.0174476838 au
xc energy contribution : 0.4125144205 au
x ensemble derivative : -0.1320639592 au
c ensemble derivative : 0.0068196769 au
xc ensemble derivative : -0.1252442823 au
-------------------------------------------------
Excitation energy 1 -> 2: 25.3529297608 eV
x energy contribution : 10.7503134759 eV
c energy contribution : 0.4747756590 eV
xc energy contribution : 11.2250891350 eV
x ensemble derivative : -3.5936433722 eV
c ensemble derivative : 0.1855728595 eV
xc ensemble derivative : -3.4080705127 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 7.425 seconds
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