FarDFT/Data/H2_aug-cc-pvdz_RMFL20_RMFL20_0.25.out

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2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
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Number of atoms 2
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----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
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Number of core electron 0
Number of Rydberg electron 0
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Molecular geometry
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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
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Nuclear repulsion energy = 0.7142857143
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Gaussian basis set
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Atom n. 1
number of shells 5
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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
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Atom n. 2
number of shells 5
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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
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Number of shells 10
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Number of basis functions 18
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----------------------------------------------------------
Number of states in ensemble = 2
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----------------------------------------------------------
Ensemble weights
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1
1 0.75000000
2 0.25000000
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 0.001164 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.035797 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.016 seconds
Lowdin orthogonalization
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Quadrature grid: SG-1
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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 | 3.8679545806 | -0.7573508307 | -0.0808300490 | 0.092415 | 2.000008 |
| 2 | -0.9287952106 | -0.4465167502 | -0.0663214169 | 0.074125 | 2.000000 |
| 3 | -0.9455517314 | -0.4887886476 | -0.0692403790 | 0.021180 | 2.000001 |
| 4 | -0.9470922604 | -0.5049859424 | -0.0702553285 | 0.000163 | 2.000001 |
| 5 | -0.9470925294 | -0.5051549792 | -0.0702670134 | 0.000105 | 2.000001 |
| 6 | -0.9470925653 | -0.5050601952 | -0.0702598883 | 0.000008 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1357141574 au
Kinetic energy: 1.0320470113 au
Potential energy: -3.1677611688 au
-------------------------------------------------
Two-electron energy: 0.4743358779 au
Coulomb energy: 1.0496559615 au
Exchange energy: -0.5050601952 au
Correlation energy: -0.0702598883 au
-------------------------------------------------
Electronic energy: -1.6613782795 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9470925653 au
-------------------------------------------------
KS HOMO energy: -13.874487 eV
KS LUMO energy: -1.362690 eV
KS HOMO-LUMO gap: 12.511798 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.74942787 -0.36022776 0.22212277 0.41460336 0.00000000
2 0.13396471 -0.36041739 0.18943872 5.60018930 0.00000000
3 0.00614003 -2.48538560 -0.61821377 -4.62544592 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03178072
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00965774
6 0.02568986 0.03114136 0.01577185 -0.05089383 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47977511
8 0.00000000 0.00000000 0.00000000 0.00000000 0.14579731
9 -0.01002113 0.13412541 0.03839767 0.99051497 0.00000000
10 0.74942787 0.36022776 0.22212277 -0.41460336 0.00000000
11 0.13396471 0.36041739 0.18943872 -5.60018930 0.00000000
12 0.00614003 2.48538560 -0.61821377 4.62544592 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03178072
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00965774
15 -0.02568986 0.03114136 -0.01577185 -0.05089383 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.47977511
17 0.00000000 0.00000000 0.00000000 0.00000000 0.14579731
18 0.01002113 0.13412541 -0.03839767 0.99051497 0.00000000
6 7 8 9 10
1 0.00000000 0.38036001 0.00000000 0.00000000 0.58897452
2 0.00000000 -0.91368663 0.00000000 0.00000000 -29.31952980
3 0.00000000 0.48025480 0.00000000 0.00000000 3.06480987
4 0.00965774 0.00000000 -0.00856153 -0.00484708 0.00000000
5 0.03178072 0.00000000 0.00484708 -0.00856153 0.00000000
6 0.00000000 0.01482057 0.00000000 0.00000000 0.01380099
7 0.14579731 0.00000000 1.71918537 0.97331168 0.00000000
8 0.47977511 0.00000000 -0.97331168 1.71918537 0.00000000
9 0.00000000 1.18233243 0.00000000 0.00000000 -7.32136012
10 0.00000000 0.38036001 0.00000000 0.00000000 -0.58897452
11 0.00000000 -0.91368663 0.00000000 0.00000000 29.31952980
12 0.00000000 0.48025480 0.00000000 0.00000000 -3.06480987
13 0.00965774 0.00000000 0.00856153 0.00484708 0.00000000
14 0.03178072 0.00000000 -0.00484708 0.00856153 0.00000000
15 0.00000000 -0.01482057 0.00000000 0.00000000 0.01380099
16 0.14579731 0.00000000 -1.71918537 -0.97331168 0.00000000
17 0.47977511 0.00000000 0.97331168 -1.71918537 0.00000000
18 0.00000000 -1.18233243 0.00000000 0.00000000 -7.32136012
11 12 13 14 15
1 -1.32342245 -1.59485701 0.00000000 0.00000000 0.71015251
2 0.61502962 -25.79296694 0.00000000 0.00000000 -0.42385919
3 -0.20926548 0.78103917 0.00000000 0.00000000 0.14941440
4 0.00000000 0.00000000 -0.00345575 -0.66886255 0.00000000
5 0.00000000 0.00000000 -0.66886255 0.00345575 0.00000000
6 -0.01693906 0.43443403 0.00000000 0.00000000 -0.76310368
7 0.00000000 0.00000000 0.00168082 0.32532396 0.00000000
8 0.00000000 0.00000000 0.32532396 -0.00168082 0.00000000
9 1.02066999 -7.28210466 0.00000000 0.00000000 0.48012699
10 -1.32342245 1.59485701 0.00000000 0.00000000 0.71015251
11 0.61502962 25.79296694 0.00000000 0.00000000 -0.42385919
12 -0.20926548 -0.78103917 0.00000000 0.00000000 0.14941440
13 0.00000000 0.00000000 -0.00345575 -0.66886255 0.00000000
14 0.00000000 0.00000000 -0.66886255 0.00345575 0.00000000
15 0.01693906 0.43443403 0.00000000 0.00000000 0.76310368
16 0.00000000 0.00000000 0.00168082 0.32532396 0.00000000
17 0.00000000 0.00000000 0.32532396 -0.00168082 0.00000000
18 -1.02066999 -7.28210466 0.00000000 0.00000000 -0.48012699
16 17 18
1 0.00000000 0.00000000 -4.40304523
2 0.00000000 0.00000000 8.23064955
3 0.00000000 0.00000000 -0.45783558
4 -1.06597909 0.08381343 0.00000000
5 0.08381343 1.06597909 0.00000000
6 0.00000000 0.00000000 -2.16699390
7 0.77971558 -0.06130574 0.00000000
8 -0.06130574 -0.77971558 0.00000000
9 0.00000000 0.00000000 2.23519595
10 0.00000000 0.00000000 4.40304523
11 0.00000000 0.00000000 -8.23064955
12 0.00000000 0.00000000 0.45783558
13 1.06597909 -0.08381343 0.00000000
14 -0.08381343 -1.06597909 0.00000000
15 0.00000000 0.00000000 -2.16699390
16 -0.77971558 0.06130574 0.00000000
17 0.06130574 0.77971558 0.00000000
18 0.00000000 0.00000000 2.23519595
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Kohn-Sham orbital energies
---------------------------------------
1
1 -0.50987800
2 -0.05007792
3 -0.01592173
4 0.05844864
5 0.09165281
6 0.09165281
7 0.24071517
8 0.29074454
9 0.29074454
10 0.37325359
11 0.45683880
12 0.89293220
13 1.18714942
14 1.18714942
15 1.63166318
16 1.80865313
17 1.80865313
18 3.18642390
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ENSEMBLE ENERGIES
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Ensemble energy: -0.9470925653 au
GIC Ensemble energy: -0.8395356255 au
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INDIVIDUAL KINETIC ENERGIES
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Kinetic energy state 1: 1.2072742378 au
Kinetic energy state 2: 0.5063653320 au
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INDIVIDUAL POTENTIAL ENERGIES
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Potential energy state 1: -3.7361681733 au
Potential energy state 2: -1.4625401553 au
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INDIVIDUAL HARTREE ENERGIES
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Hartree energy state 1: 1.3810430181 au
Hartree energy state 2: 0.4861230792 au
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INDIVIDUAL EXCHANGE ENERGIES
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Exchange energy state 1: -0.6288097432 au
Exchange energy state 2: -0.1338115513 au
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INDIVIDUAL CORRELATION ENERGIES
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Correlation energy state 1: -0.0788107455 au
Correlation energy state 2: -0.0450078451 au
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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x ensemble derivative state 1: 0.0370831074 au
c ensemble derivative state 1: -0.0018585687 au
xc ensemble derivative state 1: 0.0352245388 au
x ensemble derivative state 2: -0.1112493223 au
c ensemble derivative state 2: 0.0055757060 au
xc ensemble derivative state 2: -0.1056736163 au
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INDIVIDUAL AND EXCITATION ENERGIES
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Individual energy state 1: -1.1059611531 au
Individual energy state 2: -0.0402590425 au
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Excitation energy 1 -> 2: 1.0657021107 au
x energy contribution : 0.4949981919 au
c energy contribution : 0.0338029004 au
xc energy contribution : 0.5288010923 au
x ensemble derivative : -0.1483324297 au
c ensemble derivative : 0.0074342747 au
xc ensemble derivative : -0.1408981550 au
-------------------------------------------------
Excitation energy 1 -> 2: 28.9992315157 eV
x energy contribution : 13.4695868795 eV
c energy contribution : 0.9198237709 eV
xc energy contribution : 14.3894106504 eV
x ensemble derivative : -4.0363310039 eV
c ensemble derivative : 0.2022969182 eV
xc ensemble derivative : -3.8340340857 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 7.939 seconds