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FarDFT/Data/H2_aug-cc-pvdz_RMFL20_RMFL20_0.45.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 0.55000000
2 0.45000000
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 0.001393 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.025457 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.011 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 | 2.9003385172 | -0.6233331725 | -0.0606934733 | 0.080595 | 2.000006 |
| 2 | -0.7643714425 | -0.4487736245 | -0.0549786637 | 0.034566 | 2.000000 |
| 3 | -0.7691046876 | -0.4906180090 | -0.0571931434 | 0.004867 | 2.000001 |
| 4 | -0.7694277556 | -0.4793496864 | -0.0565148874 | 0.001296 | 2.000001 |
| 5 | -0.7694411233 | -0.4811441006 | -0.0566147890 | 0.000065 | 2.000001 |
| 6 | -0.7694411656 | -0.4812379645 | -0.0566196536 | 0.000002 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8788135842 au
Kinetic energy: 1.0319401741 au
Potential energy: -2.9107537583 au
-------------------------------------------------
Two-electron energy: 0.3950867043 au
Coulomb energy: 0.9329443224 au
Exchange energy: -0.4812379645 au
Correlation energy: -0.0566196536 au
-------------------------------------------------
Electronic energy: -1.4837268799 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7694411656 au
-------------------------------------------------
KS HOMO energy: -16.032617 eV
KS LUMO energy: -2.128491 eV
KS HOMO-LUMO gap: 13.904126 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.78476786 0.47728480 0.24524915 0.40608508 0.00000000
2 -0.11104609 0.81370109 0.13548602 4.54635239 0.00000000
3 -0.00417339 1.72770601 -0.59314770 -4.85809110 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00253166
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447136
6 -0.03124525 -0.04098333 0.01822807 -0.04689174 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.02818221
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.49505110
9 0.01195208 -0.07571084 0.06627754 0.78666417 0.00000000
10 -0.78476984 -0.47728239 0.24525392 -0.40608312 0.00000000
11 -0.11104469 -0.81370136 0.13549793 -4.54635331 0.00000000
12 -0.00417341 -1.72770866 -0.59315153 4.85809006 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00253167
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447160
15 0.03124506 -0.04098376 -0.01822763 -0.04689208 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.02818248
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.49505587
18 -0.01195280 -0.07571342 -0.06627809 0.78666245 0.00000000
6 7 8 9 10
1 0.00000000 0.39556483 0.00000000 0.00000000 -0.63087652
2 0.00000000 -0.93996422 0.00000000 0.00000000 28.57494944
3 0.00000000 0.51208358 0.00000000 0.00000000 -3.20430349
4 0.04447136 0.00000000 -0.00346307 0.00019174 0.00000000
5 0.00253166 0.00000000 0.00019174 0.00346307 0.00000000
6 0.00000000 0.02225434 0.00000000 0.00000000 -0.00573464
7 0.49505110 0.00000000 1.96787683 -0.10895578 0.00000000
8 0.02818221 0.00000000 -0.10895578 -1.96787683 0.00000000
9 0.00000000 1.13772039 0.00000000 0.00000000 7.07838418
10 0.00000000 0.39556842 0.00000000 0.00000000 0.63087994
11 0.00000000 -0.93994076 0.00000000 0.00000000 -28.57495116
12 0.00000000 0.51207916 0.00000000 0.00000000 3.20430426
13 0.04447160 0.00000000 0.00346315 -0.00019174 0.00000000
14 0.00253167 0.00000000 -0.00019174 -0.00346315 0.00000000
15 0.00000000 -0.02225401 0.00000000 0.00000000 -0.00573429
16 0.49505587 0.00000000 -1.96787557 0.10895571 0.00000000
17 0.02818248 0.00000000 0.10895571 1.96787557 0.00000000
18 0.00000000 -1.13772604 0.00000000 0.00000000 7.07838745
11 12 13 14 15
1 -1.28622741 1.60101954 0.00000000 0.00000000 0.72426388
2 0.58600272 26.74478610 0.00000000 0.00000000 -0.43477933
3 -0.20306426 -0.84604347 0.00000000 0.00000000 0.15389398
4 0.00000000 0.00000000 0.22157255 -0.63040685 0.00000000
5 0.00000000 0.00000000 0.63040685 0.22157255 0.00000000
6 -0.01822531 -0.41264165 0.00000000 0.00000000 -0.76263084
7 0.00000000 0.00000000 -0.11067710 0.31489282 0.00000000
8 0.00000000 0.00000000 -0.31489282 -0.11067710 0.00000000
9 1.06499460 7.52658798 0.00000000 0.00000000 0.48850483
10 -1.28622628 -1.60101862 0.00000000 0.00000000 0.72425957
11 0.58590555 -26.74478696 0.00000000 0.00000000 -0.43477869
12 -0.20305317 0.84604381 0.00000000 0.00000000 0.15389352
13 0.00000000 0.00000000 0.22157306 -0.63040830 0.00000000
14 0.00000000 0.00000000 0.63040830 0.22157306 0.00000000
15 0.01822510 -0.41264218 0.00000000 0.00000000 0.76263191
16 0.00000000 0.00000000 -0.11067751 0.31489396 0.00000000
17 0.00000000 0.00000000 -0.31489396 -0.11067751 0.00000000
18 -1.06496999 7.52658775 0.00000000 0.00000000 -0.48850474
16 17 18
1 0.00000000 0.00000000 -4.38462679
2 0.00000000 0.00000000 8.42643209
3 0.00000000 0.00000000 -0.46391465
4 1.06174571 0.12695657 0.00000000
5 -0.12695657 1.06174571 0.00000000
6 0.00000000 0.00000000 -2.17121215
7 -0.78826194 -0.09425518 0.00000000
8 0.09425518 -0.78826194 0.00000000
9 0.00000000 0.00000000 2.29105456
10 0.00000000 0.00000000 4.38462717
11 0.00000000 0.00000000 -8.42643227
12 0.00000000 0.00000000 0.46391471
13 -1.06174475 -0.12695645 0.00000000
14 0.12695645 -1.06174475 0.00000000
15 0.00000000 0.00000000 -2.17121167
16 0.78826158 0.09425513 0.00000000
17 -0.09425513 0.78826158 0.00000000
18 0.00000000 0.00000000 2.29105436
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.58918780
2 -0.07822059
3 -0.02646831
4 0.04222686
5 0.06329478
6 0.06329478
7 0.21650666
8 0.26709981
9 0.26709981
10 0.34655097
11 0.42251914
12 0.84349611
13 1.12229310
14 1.12229310
15 1.56492535
16 1.74836441
17 1.74836441
18 3.11342806
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7694411656 au
GIC Ensemble energy: -0.6479817186 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2874001192 au
Kinetic energy state 2: 0.7197113522 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8313611597 au
Potential energy state 2: -1.7855669342 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4291078731 au
Hartree energy state 2: 0.5967671234 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6641496633 au
Exchange energy state 2: -0.2576792214 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0652725108 au
Correlation energy state 2: -0.0463789757 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0600726307 au
c ensemble derivative state 1: -0.0030887069 au
xc ensemble derivative state 1: 0.0569839238 au
x ensemble derivative state 2: -0.0734221042 au
c ensemble derivative state 2: 0.0037750862 au
xc ensemble derivative state 2: -0.0696470179 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0730057035 au
Individual energy state 2: -0.1285079594 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9444977441 au
x energy contribution : 0.4064704419 au
c energy contribution : 0.0188935351 au
xc energy contribution : 0.4253639770 au
x ensemble derivative : -0.1334947349 au
c ensemble derivative : 0.0068637932 au
xc ensemble derivative : -0.1266309417 au
-------------------------------------------------
Excitation energy 1 -> 2: 25.7010927110 eV
x energy contribution : 11.0606241014 eV
c energy contribution : 0.5141192768 eV
xc energy contribution : 11.5747433782 eV
x ensemble derivative : -3.6325767623 eV
c ensemble derivative : 0.1867733257 eV
xc ensemble derivative : -3.4458034366 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 7.402 seconds
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