loos/FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
777aadd7c2
FarDFT/Data/H2_aug-cc-pvdz_RMFL20_RMFL20_0.325.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 0.67500000
2 0.32500000
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 0.000779 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.021017 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.009 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 | 3.5392259058 | -0.7075536442 | -0.0727227108 | 0.083620 | 2.000007 |
| 2 | -0.8708087749 | -0.4444892288 | -0.0616705316 | 0.058492 | 2.000000 |
| 3 | -0.8830088962 | -0.4922855328 | -0.0647514342 | 0.005136 | 2.000001 |
| 4 | -0.8831568349 | -0.4931569218 | -0.0646977926 | 0.000866 | 2.000001 |
| 5 | -0.8831617597 | -0.4942494454 | -0.0647704230 | 0.000053 | 2.000001 |
| 6 | -0.8831617704 | -0.4942041178 | -0.0647671139 | 0.000005 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0377654004 au
Kinetic energy: 1.0281614349 au
Potential energy: -3.0659268354 au
-------------------------------------------------
Two-electron energy: 0.4403179158 au
Coulomb energy: 0.9992891475 au
Exchange energy: -0.4942041178 au
Correlation energy: -0.0647671139 au
-------------------------------------------------
Electronic energy: -1.5974474847 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8831617704 au
-------------------------------------------------
KS HOMO energy: -14.751710 eV
KS LUMO energy: -1.668482 eV
KS HOMO-LUMO gap: 13.083228 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.76386248 -0.40632366 0.23088579 0.41256418 0.00000000
2 0.12479691 -0.58651924 0.16772583 5.16953555 0.00000000
3 0.00509888 -2.17243469 -0.60825870 -4.73941489 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00180744
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03767099
6 0.02796007 0.03515408 0.01665494 -0.04934585 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02392549
8 0.00000000 0.00000000 0.00000000 0.00000000 0.49865968
9 -0.01070269 0.10249065 0.05069285 0.90578058 0.00000000
10 0.76386721 0.40631785 0.23090018 -0.41255901 0.00000000
11 0.12480172 0.58651570 0.16771507 -5.16953664 0.00000000
12 0.00509866 2.17244680 -0.60825657 4.73941014 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00180745
14 0.00000000 0.00000000 0.00000000 0.00000000 0.03767129
15 -0.02795978 0.03515490 -0.01665403 -0.04934651 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.02392605
17 0.00000000 0.00000000 0.00000000 0.00000000 0.49867127
18 0.01070204 0.10249326 -0.05068096 0.90577664 0.00000000
6 7 8 9 10
1 0.00000000 0.38568862 0.00000000 0.00000000 0.60567075
2 0.00000000 -0.92431932 0.00000000 0.00000000 -29.04080447
3 0.00000000 0.49319163 0.00000000 0.00000000 3.12116847
4 0.03767099 0.00000000 0.00409076 0.00618391 0.00000000
5 0.00180744 0.00000000 -0.00618391 0.00409076 0.00000000
6 0.00000000 0.01768935 0.00000000 0.00000000 0.01055879
7 0.49865968 0.00000000 -1.08899609 -1.64620951 0.00000000
8 0.02392549 0.00000000 1.64620951 -1.08899609 0.00000000
9 0.00000000 1.16570849 0.00000000 0.00000000 -7.22922107
10 0.00000000 0.38569399 0.00000000 0.00000000 -0.60568157
11 0.00000000 -0.92428665 0.00000000 0.00000000 29.04081021
12 0.00000000 0.49317888 0.00000000 0.00000000 -3.12117164
13 0.03767129 0.00000000 -0.00409096 -0.00618421 0.00000000
14 0.00180745 0.00000000 0.00618421 -0.00409096 0.00000000
15 0.00000000 -0.01768898 0.00000000 0.00000000 0.01055820
16 0.49867127 0.00000000 1.08899447 1.64620706 0.00000000
17 0.02392605 0.00000000 -1.64620706 1.08899447 0.00000000
18 0.00000000 -1.16571629 0.00000000 0.00000000 -7.22923102
11 12 13 14 15
1 -1.30894807 -1.59794197 0.00000000 0.00000000 0.71590675
2 0.60451048 -26.16691254 0.00000000 0.00000000 -0.42812299
3 -0.20713895 0.80596043 0.00000000 0.00000000 0.15117104
4 0.00000000 0.00000000 -0.09400459 0.66199013 0.00000000
5 0.00000000 0.00000000 -0.66199013 -0.09400459 0.00000000
6 -0.01760849 0.42591067 0.00000000 0.00000000 -0.76292798
7 0.00000000 0.00000000 0.04621181 -0.32542838 0.00000000
8 0.00000000 0.00000000 0.32542838 0.04621181 0.00000000
9 1.03766009 -7.37835573 0.00000000 0.00000000 0.48326905
10 -1.30894578 1.59793914 0.00000000 0.00000000 0.71589920
11 0.60419860 26.16691436 0.00000000 0.00000000 -0.42812331
12 -0.20710628 -0.80596143 0.00000000 0.00000000 0.15116994
13 0.00000000 0.00000000 -0.09400504 0.66199332 0.00000000
14 0.00000000 0.00000000 -0.66199332 -0.09400504 0.00000000
15 0.01760783 0.42591168 0.00000000 0.00000000 0.76292974
16 0.00000000 0.00000000 0.04621209 -0.32543034 0.00000000
17 0.00000000 0.00000000 0.32543034 0.04621209 0.00000000
18 -1.03758080 -7.37835658 0.00000000 0.00000000 -0.48326844
16 17 18
1 0.00000000 0.00000000 -4.39583485
2 0.00000000 0.00000000 8.30684207
3 0.00000000 0.00000000 -0.46019705
4 -1.04808926 0.21187028 0.00000000
5 0.21187028 1.04808926 0.00000000
6 0.00000000 0.00000000 -2.16867817
7 0.77100286 -0.15585752 0.00000000
8 -0.15585752 -0.77100286 0.00000000
9 0.00000000 0.00000000 2.25694159
10 0.00000000 0.00000000 4.39583527
11 0.00000000 0.00000000 -8.30684232
12 0.00000000 0.00000000 0.46019716
13 1.04808727 -0.21186988 0.00000000
14 -0.21186988 -1.04808727 0.00000000
15 0.00000000 0.00000000 -2.16867735
16 -0.77100205 0.15585736 0.00000000
17 0.15585736 0.77100205 0.00000000
18 0.00000000 0.00000000 2.25694120
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.54211534
2 -0.06131559
3 -0.02086992
4 0.05062075
5 0.07958910
6 0.07958910
7 0.22985332
8 0.28036960
9 0.28036960
10 0.36170062
11 0.44212049
12 0.87198372
13 1.16023200
14 1.16023200
15 1.60415744
16 1.78380810
17 1.78380810
18 3.15661802
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8831617704 au
GIC Ensemble energy: -0.7650875878 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2398046058 au
Kinetic energy state 2: 0.5885948493 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7754943897 au
Potential energy state 2: -1.5922096072 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4007998149 au
Hartree energy state 2: 0.5290742557 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6444696387 au
Exchange energy state 2: -0.1821141899 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0738102664 au
Correlation energy state 2: -0.0463718835 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0461551688 au
c ensemble derivative state 1: -0.0023290753 au
xc ensemble derivative state 1: 0.0438260935 au
x ensemble derivative state 2: -0.0958607353 au
c ensemble derivative state 2: 0.0048373103 au
xc ensemble derivative state 2: -0.0910234250 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0950580663 au
Individual energy state 2: -0.0797642862 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0152937801 au
x energy contribution : 0.4623554488 au
c energy contribution : 0.0274383830 au
xc energy contribution : 0.4897938317 au
x ensemble derivative : -0.1420159041 au
c ensemble derivative : 0.0071663857 au
xc ensemble derivative : -0.1348495184 au
-------------------------------------------------
Excitation energy 1 -> 2: 27.6275509749 eV
x energy contribution : 12.5813325951 eV
c energy contribution : 0.7466364303 eV
xc energy contribution : 13.3279690255 eV
x ensemble derivative : -3.8644495878 eV
c ensemble derivative : 0.1950072866 eV
xc ensemble derivative : -3.6694423011 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 7.833 seconds
Reference in New Issue Copy Permalink