FarDFT/Data/H2_aug-cc-pvdz_RMFL20_RMFL20_0.275.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 0.72500000
2 0.27500000
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 0.001418 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.038423 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 | 3.7335890604 | -0.7393236327 | -0.0779830284 | 0.090284 | 2.000008 |
| 2 | -0.9100401757 | -0.4456384790 | -0.0647203663 | 0.068317 | 2.000000 |
| 3 | -0.9254245350 | -0.4905536605 | -0.0677591826 | 0.014281 | 2.000001 |
| 4 | -0.9261727928 | -0.5008468741 | -0.0683449671 | 0.000212 | 2.000001 |
| 5 | -0.9261735488 | -0.5012686466 | -0.0683739208 | 0.000099 | 2.000001 |
| 6 | -0.9261735838 | -0.5011734212 | -0.0683669239 | 0.000007 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1027496082 au
Kinetic energy: 1.0302047903 au
Potential energy: -3.1329543986 au
-------------------------------------------------
Two-electron energy: 0.4622903102 au
Coulomb energy: 1.0318306553 au
Exchange energy: -0.5011734212 au
Correlation energy: -0.0683669239 au
-------------------------------------------------
Electronic energy: -1.6404592981 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9261735838 au
-------------------------------------------------
KS HOMO energy: -14.177353 eV
KS LUMO energy: -1.467898 eV
KS HOMO-LUMO gap: 12.709455 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.75442397 -0.37584018 0.22503781 0.41419729 0.00000000
2 -0.13082711 -0.44434004 0.18199787 5.45184595 0.00000000
3 -0.00574170 -2.37775267 -0.61482468 -4.66743734 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02255048
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02644265
6 -0.02646755 0.03252434 0.01605734 -0.05038205 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.32489157
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38096726
9 0.01023930 0.12203045 0.04276568 0.96106974 0.00000000
10 -0.75442397 0.37584018 0.22503781 -0.41419729 0.00000000
11 -0.13082711 0.44434004 0.18199787 -5.45184595 0.00000000
12 -0.00574170 2.37775267 -0.61482468 4.66743734 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02255048
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02644265
15 0.02646755 0.03252434 -0.01605734 -0.05038205 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.32489157
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.38096726
18 -0.01023930 0.12203045 -0.04276568 0.96106974 0.00000000
6 7 8 9 10
1 0.00000000 0.38207260 0.00000000 0.00000000 0.59468784
2 0.00000000 -0.91733438 0.00000000 0.00000000 -29.22675913
3 0.00000000 0.48470370 0.00000000 0.00000000 3.08421181
4 0.02644265 0.00000000 -0.00901206 0.00045582 0.00000000
5 -0.02255048 0.00000000 0.00045582 0.00901206 0.00000000
6 0.00000000 0.01578416 0.00000000 0.00000000 0.01268676
7 0.38096726 0.00000000 1.97246651 -0.09976497 0.00000000
8 -0.32489157 0.00000000 -0.09976497 -1.97246651 0.00000000
9 0.00000000 1.17682873 0.00000000 0.00000000 -7.29050963
10 0.00000000 0.38207260 0.00000000 0.00000000 -0.59468784
11 0.00000000 -0.91733438 0.00000000 0.00000000 29.22675913
12 0.00000000 0.48470370 0.00000000 0.00000000 -3.08421181
13 0.02644265 0.00000000 0.00901206 -0.00045582 0.00000000
14 -0.02255048 0.00000000 -0.00045582 -0.00901206 0.00000000
15 0.00000000 -0.01578416 0.00000000 0.00000000 0.01268676
16 0.38096726 0.00000000 -1.97246651 0.09976497 0.00000000
17 -0.32489157 0.00000000 0.09976497 1.97246651 0.00000000
18 0.00000000 -1.17682873 0.00000000 0.00000000 -7.29050963
11 12 13 14 15
1 -1.31853023 1.59598316 0.00000000 0.00000000 0.71212288
2 0.61151802 25.92018482 0.00000000 0.00000000 -0.42529903
3 -0.20857751 -0.78943091 0.00000000 0.00000000 0.15000907
4 0.00000000 0.00000000 -0.10694069 -0.66018807 0.00000000
5 0.00000000 0.00000000 -0.66018807 0.10694069 0.00000000
6 -0.01718689 -0.43154610 0.00000000 0.00000000 -0.76304629
7 0.00000000 0.00000000 0.05220439 0.32227880 0.00000000
8 0.00000000 0.00000000 0.32227880 -0.05220439 0.00000000
9 1.02634710 7.31488102 0.00000000 0.00000000 0.48117146
10 -1.31853023 -1.59598316 0.00000000 0.00000000 0.71212288
11 0.61151802 -25.92018482 0.00000000 0.00000000 -0.42529903
12 -0.20857751 0.78943091 0.00000000 0.00000000 0.15000907
13 0.00000000 0.00000000 -0.10694069 -0.66018807 0.00000000
14 0.00000000 0.00000000 -0.66018807 0.10694069 0.00000000
15 0.01718689 -0.43154610 0.00000000 0.00000000 0.76304629
16 0.00000000 0.00000000 0.05220439 0.32227880 0.00000000
17 0.00000000 0.00000000 0.32227880 -0.05220439 0.00000000
18 -1.02634710 7.31488102 0.00000000 0.00000000 -0.48117146
16 17 18
1 0.00000000 0.00000000 -4.40060178
2 0.00000000 0.00000000 8.25639701
3 0.00000000 0.00000000 -0.45863261
4 1.06323353 0.11351628 0.00000000
5 -0.11351628 1.06323353 0.00000000
6 0.00000000 0.00000000 -2.16756931
7 -0.77919881 -0.08319128 0.00000000
8 0.08319128 -0.77919881 0.00000000
9 0.00000000 0.00000000 2.24254572
10 0.00000000 0.00000000 4.40060178
11 0.00000000 0.00000000 -8.25639701
12 0.00000000 0.00000000 0.45863261
13 -1.06323353 -0.11351628 0.00000000
14 0.11351628 -1.06323353 0.00000000
15 0.00000000 0.00000000 -2.16756931
16 0.77919881 0.08319128 0.00000000
17 -0.08319128 0.77919881 0.00000000
18 0.00000000 0.00000000 2.24254572
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Kohn-Sham orbital energies
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1
1 -0.52100811
2 -0.05394424
3 -0.01774544
4 0.05553963
5 0.08740039
6 0.08740039
7 0.23680385
8 0.28704291
9 0.28704291
10 0.36914697
11 0.45163288
12 0.88556298
13 1.17777252
14 1.17777252
15 1.62210577
16 1.80000464
17 1.80000464
18 3.17610601
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ENSEMBLE ENERGIES
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Ensemble energy: -0.9261735838 au
GIC Ensemble energy: -0.8142695687 au
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INDIVIDUAL KINETIC ENERGIES
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Kinetic energy state 1: 1.2184824027 au
Kinetic energy state 2: 0.5338365396 au
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INDIVIDUAL POTENTIAL ENERGIES
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Potential energy state 1: -3.7498238802 au
Potential energy state 2: -1.5066621287 au
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INDIVIDUAL HARTREE ENERGIES
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Hartree energy state 1: 1.3878852156 au
Hartree energy state 2: 0.5004632876 au
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INDIVIDUAL EXCHANGE ENERGIES
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Exchange energy state 1: -0.6343344900 au
Exchange energy state 2: -0.1501124217 au
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INDIVIDUAL CORRELATION ENERGIES
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Correlation energy state 1: -0.0771570095 au
Correlation energy state 2: -0.0455912984 au
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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x ensemble derivative state 1: 0.0401824688 au
c ensemble derivative state 1: -0.0020174400 au
xc ensemble derivative state 1: 0.0381650288 au
x ensemble derivative state 2: -0.1059355995 au
c ensemble derivative state 2: 0.0053187055 au
xc ensemble derivative state 2: -0.1006168940 au
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INDIVIDUAL AND EXCITATION ENERGIES
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Individual energy state 1: -1.1024970184 au
Individual energy state 2: -0.0543972013 au
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Excitation energy 1 -> 2: 1.0480998171 au
x energy contribution : 0.4842220683 au
c energy contribution : 0.0315657111 au
xc energy contribution : 0.5157877794 au
x ensemble derivative : -0.1461180682 au
c ensemble derivative : 0.0073361455 au
xc ensemble derivative : -0.1387819228 au
-------------------------------------------------
Excitation energy 1 -> 2: 28.5202487100 eV
x energy contribution : 13.1763536207 eV
c energy contribution : 0.8589467491 eV
xc energy contribution : 14.0353003697 eV
x ensemble derivative : -3.9760751593 eV
c ensemble derivative : 0.1996266858 eV
xc ensemble derivative : -3.7764484736 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 7.982 seconds