loos/FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
136c05746b
FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.25.out

422 lines
21 KiB
Plaintext
Raw Normal View History

data
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 0.75000000
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 0.001178 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.020511 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.013 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: RS51 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RVWN5 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 3.9059320634 | -0.7017437517 | -0.0984596453 | 0.092004 | 2.000008 |
| 2 | -0.9043967567 | -0.4064820662 | -0.0787443943 | 0.076604 | 2.000000 |
| 3 | -0.9224783181 | -0.4453869782 | -0.0825062656 | 0.023843 | 2.000001 |
| 4 | -0.9244914687 | -0.4627385989 | -0.0840567319 | 0.000355 | 2.000001 |
| 5 | -0.9244917015 | -0.4627705116 | -0.0840607253 | 0.000121 | 2.000001 |
| 6 | -0.9244917503 | -0.4626684542 | -0.0840501249 | 0.000008 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1284138414 au
Kinetic energy: 1.0122997278 au
Potential energy: -3.1407135693 au
-------------------------------------------------
Two-electron energy: 0.4896363769 au
Coulomb energy: 1.0363549560 au
Exchange energy: -0.4626684542 au
Correlation energy: -0.0840501249 au
-------------------------------------------------
Electronic energy: -1.6387774646 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9244917503 au
-------------------------------------------------
KS HOMO energy: -13.535063 eV
KS LUMO energy: -1.266068 eV
KS HOMO-LUMO gap: 12.268995 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.74139902 -0.34148330 0.22050484 0.41185549 0.00000000
2 0.13867275 -0.31533252 0.19709382 5.77990609 0.00000000
3 0.00662288 -2.59181556 -0.62162296 -4.58268649 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.02161257
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02247874
6 0.02504909 0.02936421 0.01550311 -0.05091969 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.34822183
8 0.00000000 0.00000000 0.00000000 0.00000000 0.36217751
9 -0.00914583 0.13634104 0.03335415 1.02674506 0.00000000
10 0.74139902 0.34148330 0.22050484 -0.41185549 0.00000000
11 0.13867275 0.31533252 0.19709382 -5.77990609 0.00000000
12 0.00662288 2.59181556 -0.62162296 4.58268649 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.02161257
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02247874
15 -0.02504909 0.02936421 -0.01550311 -0.05091969 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.34822183
17 0.00000000 0.00000000 0.00000000 0.00000000 0.36217751
18 0.00914583 0.13634104 -0.03335415 1.02674506 0.00000000
6 7 8 9 10
1 0.00000000 0.37781539 0.00000000 0.00000000 0.58079016
2 0.00000000 -0.90918297 0.00000000 0.00000000 -29.45727150
3 0.00000000 0.47541159 0.00000000 0.00000000 3.04392728
4 0.02247874 0.00000000 -0.01071378 0.00229186 0.00000000
5 -0.02161257 0.00000000 -0.00229186 -0.01071378 0.00000000
6 0.00000000 0.01368306 0.00000000 0.00000000 0.01558731
7 0.36217751 0.00000000 1.93267552 -0.41343221 0.00000000
8 -0.34822183 0.00000000 0.41343221 1.93267552 0.00000000
9 0.00000000 1.18908368 0.00000000 0.00000000 -7.36683101
10 0.00000000 0.37781539 0.00000000 0.00000000 -0.58079016
11 0.00000000 -0.90918297 0.00000000 0.00000000 29.45727150
12 0.00000000 0.47541159 0.00000000 0.00000000 -3.04392728
13 0.02247874 0.00000000 0.01071378 -0.00229186 0.00000000
14 -0.02161257 0.00000000 0.00229186 0.01071378 0.00000000
15 0.00000000 -0.01368306 0.00000000 0.00000000 0.01558731
16 0.36217751 0.00000000 -1.93267552 0.41343221 0.00000000
17 -0.34822183 0.00000000 -0.41343221 -1.93267552 0.00000000
18 0.00000000 -1.18908368 0.00000000 0.00000000 -7.36683101
11 12 13 14 15
1 -1.32986029 -1.59350726 0.00000000 0.00000000 0.70841389
2 0.61934520 -25.60791233 0.00000000 0.00000000 -0.42225184
3 -0.21067355 0.76929761 0.00000000 0.00000000 0.14875766
4 0.00000000 0.00000000 -0.04111539 -0.66770462 0.00000000
5 0.00000000 0.00000000 -0.66770462 0.04111539 0.00000000
6 -0.01681407 0.43850133 0.00000000 0.00000000 -0.76315450
7 0.00000000 0.00000000 0.01990120 0.32319106 0.00000000
8 0.00000000 0.00000000 0.32319106 -0.01990120 0.00000000
9 1.01366043 -7.23423238 0.00000000 0.00000000 0.47869651
10 -1.32986029 1.59350726 0.00000000 0.00000000 0.70841389
11 0.61934520 25.60791233 0.00000000 0.00000000 -0.42225184
12 -0.21067355 -0.76929761 0.00000000 0.00000000 0.14875766
13 0.00000000 0.00000000 -0.04111539 -0.66770462 0.00000000
14 0.00000000 0.00000000 -0.66770462 0.04111539 0.00000000
15 0.01681407 0.43850133 0.00000000 0.00000000 0.76315450
16 0.00000000 0.00000000 0.01990120 0.32319106 0.00000000
17 0.00000000 0.00000000 0.32319106 -0.01990120 0.00000000
18 -1.01366043 -7.23423238 0.00000000 0.00000000 -0.47869651
16 17 18
1 0.00000000 0.00000000 -4.40637138
2 0.00000000 0.00000000 8.19419410
3 0.00000000 0.00000000 -0.45689308
4 1.06468861 0.09874730 0.00000000
5 -0.09874730 1.06468861 0.00000000
6 0.00000000 0.00000000 -2.16618662
7 -0.77672276 -0.07203916 0.00000000
8 0.07203916 -0.77672276 0.00000000
9 0.00000000 0.00000000 2.22473847
10 0.00000000 0.00000000 4.40637138
11 0.00000000 0.00000000 -8.19419410
12 0.00000000 0.00000000 0.45689308
13 -1.06468861 -0.09874730 0.00000000
14 0.09874730 -1.06468861 0.00000000
15 0.00000000 0.00000000 -2.16618662
16 0.77672276 0.07203916 0.00000000
17 -0.07203916 0.77672276 0.00000000
18 0.00000000 0.00000000 2.22473847
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.49740439
2 -0.04652712
3 -0.01483770
4 0.06168060
5 0.09431603
6 0.09431603
7 0.24429817
8 0.29300137
9 0.29300137
10 0.37700097
11 0.46147120
12 0.90172136
13 1.19684483
14 1.19684483
15 1.64270841
16 1.81807560
17 1.81807560
18 3.19925837
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.9244917503 au
GIC Ensemble energy: -0.8144423738 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1911363030 au
Kinetic energy state 2: 0.4757900023 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7164834033 au
Potential energy state 2: -1.4134040672 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3714758020 au
Hartree energy state 2: 0.4711899236 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5783961984 au
Exchange energy state 2: -0.1154852218 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0952772427 au
Correlation energy state 2: -0.0503687716 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0000000000 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0000000000 au
x ensemble derivative state 2: 0.0000000000 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: 0.0000000000 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1132590249 au
Individual energy state 2: 0.0820075797 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1952666046 au
x energy contribution : 0.4629109766 au
c energy contribution : 0.0449084711 au
xc energy contribution : 0.5078194477 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 32.5248609744 eV
x energy contribution : 12.5964492771 eV
c energy contribution : 1.2220217416 eV
xc energy contribution : 13.8184710187 eV
x ensemble derivative : 0.0000000000 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : 0.0000000000 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 4.641 seconds
Reference in New Issue Copy Permalink