422 lines
21 KiB
Plaintext
422 lines
21 KiB
Plaintext
|
|
******************************************
|
|
* 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 0.77500000
|
|
2 0.22500000
|
|
|
|
|
|
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 0.001339 seconds
|
|
1
|
|
2
|
|
3
|
|
6
|
|
9
|
|
10
|
|
11
|
|
12
|
|
15
|
|
Computed ERIs in 0.018623 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: 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 | 4.0387790402 | -0.7238637766 | -0.0999630405 | 0.094135 | 2.000008 |
|
|
| 2 | -0.9243740387 | -0.4111621209 | -0.0792584960 | 0.082544 | 2.000000 |
|
|
| 3 | -0.9435146804 | -0.4478341140 | -0.0827419287 | 0.031509 | 2.000001 |
|
|
| 4 | -0.9468629593 | -0.4708072279 | -0.0848099147 | 0.000556 | 2.000001 |
|
|
| 5 | -0.9468634152 | -0.4706916673 | -0.0847996243 | 0.000132 | 2.000001 |
|
|
| 6 | -0.9468634691 | -0.4705861616 | -0.0847889022 | 0.000008 | 2.000001 |
|
|
------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.1625758377 au
|
|
Kinetic energy: 1.0168524797 au
|
|
Potential energy: -3.1794283174 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.5014266543 au
|
|
Coulomb energy: 1.0568017182 au
|
|
Exchange energy: -0.4705861616 au
|
|
Correlation energy: -0.0847889022 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.6611491834 au
|
|
Nuclear repulsion: 0.7142857143 au
|
|
Kohn-Sham energy: -0.9468634691 au
|
|
-------------------------------------------------
|
|
KS HOMO energy: -13.248818 eV
|
|
KS LUMO energy: -1.169069 eV
|
|
KS HOMO-LUMO gap: 12.079748 eV
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Kohn-Sham orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.73680904 -0.32760547 0.21785088 0.41158218 0.00000000
|
|
2 -0.14152660 -0.22202338 0.20394138 5.91749091 0.00000000
|
|
3 -0.00709456 -2.69102074 -0.62467595 -4.53863008 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.02534988
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562245
|
|
6 -0.02429780 0.02809406 0.01525733 -0.05136696 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.42830328
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.26395176
|
|
9 0.00911082 0.15088637 0.02934934 1.05462072 0.00000000
|
|
10 -0.73680904 0.32760547 0.21785088 -0.41158218 0.00000000
|
|
11 -0.14152660 0.22202338 0.20394138 -5.91749091 0.00000000
|
|
12 -0.00709456 2.69102074 -0.62467595 4.53863008 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.02534988
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562245
|
|
15 0.02429780 0.02809406 -0.01525733 -0.05136696 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.42830328
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.26395176
|
|
18 -0.00911082 0.15088637 -0.02934934 1.05462072 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.37622342 0.00000000 0.00000000 0.57554327
|
|
2 0.00000000 -0.90570156 0.00000000 0.00000000 -29.53582443
|
|
3 0.00000000 0.47131327 0.00000000 0.00000000 3.02575986
|
|
4 0.01562245 0.00000000 0.01149593 -0.00213471 0.00000000
|
|
5 0.02534988 0.00000000 -0.00213471 -0.01149593 0.00000000
|
|
6 0.00000000 0.01280357 0.00000000 0.00000000 0.01659724
|
|
7 0.26395176 0.00000000 -1.94371023 0.36093358 0.00000000
|
|
8 0.42830328 0.00000000 0.36093358 1.94371023 0.00000000
|
|
9 0.00000000 1.19400471 0.00000000 0.00000000 -7.39336674
|
|
10 0.00000000 0.37622342 0.00000000 0.00000000 -0.57554327
|
|
11 0.00000000 -0.90570156 0.00000000 0.00000000 29.53582443
|
|
12 0.00000000 0.47131327 0.00000000 0.00000000 -3.02575986
|
|
13 0.01562245 0.00000000 -0.01149593 0.00213471 0.00000000
|
|
14 0.02534988 0.00000000 0.00213471 0.01149593 0.00000000
|
|
15 0.00000000 -0.01280357 0.00000000 0.00000000 0.01659724
|
|
16 0.26395176 0.00000000 1.94371023 -0.36093358 0.00000000
|
|
17 0.42830328 0.00000000 -0.36093358 -1.94371023 0.00000000
|
|
18 0.00000000 -1.19400471 0.00000000 0.00000000 -7.39336674
|
|
11 12 13 14 15
|
|
1 -1.33429647 1.59230761 0.00000000 0.00000000 0.70652691
|
|
2 0.62247070 25.49402779 0.00000000 0.00000000 -0.42093695
|
|
3 -0.21121769 -0.76191489 0.00000000 0.00000000 0.14821556
|
|
4 0.00000000 0.00000000 -0.15817310 -0.65006686 0.00000000
|
|
5 0.00000000 0.00000000 -0.65006686 0.15817310 0.00000000
|
|
6 -0.01654193 -0.44109064 0.00000000 0.00000000 -0.76320495
|
|
7 0.00000000 0.00000000 0.07630383 0.31359689 0.00000000
|
|
8 0.00000000 0.00000000 0.31359689 -0.07630383 0.00000000
|
|
9 1.00842289 7.20480433 0.00000000 0.00000000 0.47777146
|
|
10 -1.33429647 -1.59230761 0.00000000 0.00000000 0.70652691
|
|
11 0.62247070 -25.49402779 0.00000000 0.00000000 -0.42093695
|
|
12 -0.21121769 0.76191489 0.00000000 0.00000000 0.14821556
|
|
13 0.00000000 0.00000000 -0.15817310 -0.65006686 0.00000000
|
|
14 0.00000000 0.00000000 -0.65006686 0.15817310 0.00000000
|
|
15 0.01654193 -0.44109064 0.00000000 0.00000000 0.76320495
|
|
16 0.00000000 0.00000000 0.07630383 0.31359689 0.00000000
|
|
17 0.00000000 0.00000000 0.31359689 -0.07630383 0.00000000
|
|
18 -1.00842289 7.20480433 0.00000000 0.00000000 -0.47777146
|
|
16 17 18
|
|
1 0.00000000 0.00000000 -4.40857214
|
|
2 0.00000000 0.00000000 8.17136545
|
|
3 0.00000000 0.00000000 -0.45617326
|
|
4 -1.06510465 0.09406534 0.00000000
|
|
5 0.09406534 1.06510465 0.00000000
|
|
6 0.00000000 0.00000000 -2.16565963
|
|
7 0.77567609 -0.06850429 0.00000000
|
|
8 -0.06850429 -0.77567609 0.00000000
|
|
9 0.00000000 0.00000000 2.21822090
|
|
10 0.00000000 0.00000000 4.40857214
|
|
11 0.00000000 0.00000000 -8.17136545
|
|
12 0.00000000 0.00000000 0.45617326
|
|
13 1.06510465 -0.09406534 0.00000000
|
|
14 -0.09406534 -1.06510465 0.00000000
|
|
15 0.00000000 0.00000000 -2.16565963
|
|
16 -0.77567609 0.06850429 0.00000000
|
|
17 0.06850429 0.77567609 0.00000000
|
|
18 0.00000000 0.00000000 2.21822090
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48688507
|
|
2 -0.04296251
|
|
3 -0.01287284
|
|
4 0.06476977
|
|
5 0.09866098
|
|
6 0.09866098
|
|
7 0.24821107
|
|
8 0.29676867
|
|
9 0.29676867
|
|
10 0.38110457
|
|
11 0.46673882
|
|
12 0.90879970
|
|
13 1.20596285
|
|
14 1.20596285
|
|
15 1.65179303
|
|
16 1.82641783
|
|
17 1.82641783
|
|
18 3.20892109
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9468634691 au
|
|
GIC Ensemble energy: -0.8425150299 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1807536201 au
|
|
Kinetic energy state 2: 0.4523041070 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7035623379 au
|
|
Potential energy state 2: -1.3740778021 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3650111457 au
|
|
Hartree energy state 2: 0.4589623086 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5775793316 au
|
|
Exchange energy state 2: -0.1020541315 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952524241 au
|
|
Correlation energy state 2: -0.0487478825 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: -1.1163436136 au
|
|
Individual energy state 2: 0.1006723138 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2170159274 au
|
|
|
|
x energy contribution : 0.4755252001 au
|
|
c energy contribution : 0.0465045416 au
|
|
xc energy contribution : 0.5220297417 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.1166901928 eV
|
|
|
|
x energy contribution : 12.9396997829 eV
|
|
c energy contribution : 1.2654530331 eV
|
|
xc energy contribution : 14.2051528160 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 = 4.497 seconds
|
|
|