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 0.87500000
|
|
2 0.12500000
|
|
|
|
|
|
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 0.000723 seconds
|
|
1
|
|
2
|
|
3
|
|
6
|
|
9
|
|
10
|
|
11
|
|
12
|
|
15
|
|
Computed ERIs in 0.015886 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 | 4.5552028648 | -0.8490183024 | -0.0965725235 | 0.102633 | 2.000009 |
|
|
| 2 | -1.0124686579 | -0.4523696918 | -0.0751962294 | 0.106744 | 2.000000 |
|
|
| 3 | -1.0344423482 | -0.4847452795 | -0.0776717360 | 0.061680 | 2.000001 |
|
|
| 4 | -1.0452064872 | -0.5282987143 | -0.0808826703 | 0.000212 | 2.000001 |
|
|
| 5 | -1.0452071344 | -0.5286933235 | -0.0809176049 | 0.000176 | 2.000001 |
|
|
| 6 | -1.0452072063 | -0.5285731153 | -0.0809085942 | 0.000008 | 2.000001 |
|
|
------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.3072446502 au
|
|
Kinetic energy: 1.0490768931 au
|
|
Potential energy: -3.3563215433 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.5477517296 au
|
|
Coulomb energy: 1.1572334390 au
|
|
Exchange energy: -0.5285731153 au
|
|
Correlation energy: -0.0809085942 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.7594929206 au
|
|
Nuclear repulsion: 0.7142857143 au
|
|
Kohn-Sham energy: -1.0452072063 au
|
|
-------------------------------------------------
|
|
KS HOMO energy: -12.176025 eV
|
|
KS LUMO energy: -0.760582 eV
|
|
KS HOMO-LUMO gap: 11.415442 eV
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Kohn-Sham orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.72114874 0.28184529 -0.20883049 0.40909393 0.00000000
|
|
2 0.15102282 -0.17298976 -0.22899846 6.40328100 0.00000000
|
|
3 0.00915175 3.03671417 0.63578951 -4.36583457 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01298590
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02122638
|
|
6 0.02157262 -0.02374417 -0.01454015 -0.05299038 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.26377794
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.43116395
|
|
9 -0.00922052 -0.21695789 -0.01232513 1.15563353 0.00000000
|
|
10 0.72114874 -0.28184529 -0.20883049 -0.40909394 0.00000000
|
|
11 0.15102282 0.17298976 -0.22899846 -6.40328100 0.00000000
|
|
12 0.00915175 -3.03671417 0.63578951 4.36583457 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01298590
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02122638
|
|
15 -0.02157262 -0.02374417 0.01454015 -0.05299038 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.26377794
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.43116395
|
|
18 0.00922052 -0.21695789 0.01232513 1.15563353 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.37306685 0.00000000 0.00000000 0.55793342
|
|
2 0.00000000 -0.89382632 0.00000000 0.00000000 -29.77873748
|
|
3 0.00000000 0.45618483 0.00000000 0.00000000 2.95845439
|
|
4 0.02122638 0.00000000 0.01408344 0.00008426 0.00000000
|
|
5 0.01298590 0.00000000 -0.00008426 0.01408344 0.00000000
|
|
6 0.00000000 0.00996161 0.00000000 0.00000000 0.01994704
|
|
7 0.43116395 0.00000000 -1.97863878 -0.01183828 0.00000000
|
|
8 0.26377794 0.00000000 0.01183828 -1.97863878 0.00000000
|
|
9 0.00000000 1.20882084 0.00000000 0.00000000 -7.47726824
|
|
10 0.00000000 0.37306685 0.00000000 0.00000000 -0.55793342
|
|
11 0.00000000 -0.89382632 0.00000000 0.00000000 29.77873748
|
|
12 0.00000000 0.45618483 0.00000000 0.00000000 -2.95845439
|
|
13 0.02122638 0.00000000 -0.01408344 -0.00008426 0.00000000
|
|
14 0.01298590 0.00000000 0.00008426 -0.01408344 0.00000000
|
|
15 0.00000000 -0.00996161 0.00000000 0.00000000 0.01994704
|
|
16 0.43116395 0.00000000 1.97863878 0.01183828 0.00000000
|
|
17 0.26377794 0.00000000 -0.01183828 1.97863878 0.00000000
|
|
18 0.00000000 -1.20882084 0.00000000 0.00000000 -7.47726824
|
|
11 12 13 14 15
|
|
1 -1.34872630 -1.58791372 0.00000000 0.00000000 0.69965048
|
|
2 0.63163169 -25.11515597 0.00000000 0.00000000 -0.41646441
|
|
3 -0.21250502 0.73762574 0.00000000 0.00000000 0.14632941
|
|
4 0.00000000 0.00000000 -0.29583223 -0.60029695 0.00000000
|
|
5 0.00000000 0.00000000 -0.60029695 0.29583223 0.00000000
|
|
6 -0.01532707 0.44954155 0.00000000 0.00000000 -0.76336858
|
|
7 0.00000000 0.00000000 0.14103873 0.28619301 0.00000000
|
|
8 0.00000000 0.00000000 0.28619301 -0.14103873 0.00000000
|
|
9 0.99229121 -7.10682029 0.00000000 0.00000000 0.47502353
|
|
10 -1.34872630 1.58791372 0.00000000 0.00000000 0.69965048
|
|
11 0.63163169 25.11515597 0.00000000 0.00000000 -0.41646441
|
|
12 -0.21250502 -0.73762574 0.00000000 0.00000000 0.14632941
|
|
13 0.00000000 0.00000000 -0.29583223 -0.60029695 0.00000000
|
|
14 0.00000000 0.00000000 -0.60029695 0.29583223 0.00000000
|
|
15 0.01532707 0.44954155 0.00000000 0.00000000 0.76336858
|
|
16 0.00000000 0.00000000 0.14103873 0.28619301 0.00000000
|
|
17 0.00000000 0.00000000 0.28619301 -0.14103873 0.00000000
|
|
18 -0.99229121 -7.10682029 0.00000000 0.00000000 -0.47502353
|
|
16 17 18
|
|
1 0.00000000 0.00000000 -4.41580942
|
|
2 0.00000000 0.00000000 8.09761608
|
|
3 0.00000000 0.00000000 -0.45376000
|
|
4 1.06891454 0.02561760 0.00000000
|
|
5 -0.02561760 1.06891454 0.00000000
|
|
6 0.00000000 0.00000000 -2.16390588
|
|
7 -0.77404978 -0.01855088 0.00000000
|
|
8 0.01855088 -0.77404978 0.00000000
|
|
9 0.00000000 0.00000000 2.19717506
|
|
10 0.00000000 0.00000000 4.41580942
|
|
11 0.00000000 0.00000000 -8.09761608
|
|
12 0.00000000 0.00000000 0.45376000
|
|
13 -1.06891454 -0.02561760 0.00000000
|
|
14 0.02561760 -1.06891454 0.00000000
|
|
15 0.00000000 0.00000000 -2.16390588
|
|
16 0.77404978 0.01855088 0.00000000
|
|
17 -0.01855088 0.77404978 0.00000000
|
|
18 0.00000000 0.00000000 2.19717506
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.44746065
|
|
2 -0.02795089
|
|
3 -0.00296618
|
|
4 0.07908953
|
|
5 0.11717223
|
|
6 0.11717223
|
|
7 0.26567984
|
|
8 0.31365029
|
|
9 0.31365029
|
|
10 0.39873956
|
|
11 0.48854404
|
|
12 0.93678927
|
|
13 1.24127153
|
|
14 1.24127153
|
|
15 1.68650500
|
|
16 1.85879888
|
|
17 1.85879888
|
|
18 3.24495168
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0452072063 au
|
|
GIC Ensemble energy: -0.9754009487 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1450262439 au
|
|
Kinetic energy state 2: 0.3774314378 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6582492721 au
|
|
Potential energy state 2: -1.2428274420 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3423851330 au
|
|
Hartree energy state 2: 0.4199680514 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5967553645 au
|
|
Exchange energy state 2: -0.0512973709 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0868221629 au
|
|
Correlation energy state 2: -0.0398600216 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0201442781 au
|
|
c ensemble derivative state 1: -0.0010112516 au
|
|
xc ensemble derivative state 1: 0.0191330265 au
|
|
|
|
x ensemble derivative state 2: -0.1410099466 au
|
|
c ensemble derivative state 2: 0.0070787613 au
|
|
xc ensemble derivative state 2: -0.1339311853 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1209966819 au
|
|
Individual energy state 2: 0.0437691836 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1647658655 au
|
|
|
|
x energy contribution : 0.5454579936 au
|
|
c energy contribution : 0.0469621414 au
|
|
xc energy contribution : 0.5924201350 au
|
|
|
|
x ensemble derivative : -0.1611542247 au
|
|
c ensemble derivative : 0.0080900129 au
|
|
xc ensemble derivative : -0.1530642118 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 31.6948935904 eV
|
|
|
|
x energy contribution : 14.8426680223 eV
|
|
c energy contribution : 1.2779049568 eV
|
|
xc energy contribution : 16.1205729791 eV
|
|
|
|
x ensemble derivative : -4.3852298167 eV
|
|
c ensemble derivative : 0.2201404637 eV
|
|
xc ensemble derivative : -4.1650893530 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 7.859 seconds
|
|
|