422 lines
21 KiB
Plaintext
422 lines
21 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.55000000
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2 0.45000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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55 significant shell pairs computed in 0.001379 seconds
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1
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2
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3
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6
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9
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10
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11
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12
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15
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Computed ERIs in 0.019315 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.014 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 3.0293576873 | -0.5557161192 | -0.0885807541 | 0.103607 | 2.000006 |
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| 2 | -0.7265495241 | -0.3759587708 | -0.0760508359 | 0.041224 | 2.000000 |
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| 3 | -0.7336164639 | -0.4195737635 | -0.0806705108 | 0.004227 | 2.000001 |
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| 4 | -0.7339915711 | -0.4085008948 | -0.0793629266 | 0.001702 | 2.000001 |
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| 5 | -0.7340188018 | -0.4107431649 | -0.0796115627 | 0.000073 | 2.000001 |
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| 6 | -0.7340188645 | -0.4108439250 | -0.0796223062 | 0.000004 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.8653629239 au
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Kinetic energy: 0.9925643321 au
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Potential energy: -2.8579272560 au
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-------------------------------------------------
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Two-electron energy: 0.4170583451 au
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Coulomb energy: 0.9075245763 au
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Exchange energy: -0.4108439250 au
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Correlation energy: -0.0796223062 au
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-------------------------------------------------
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Electronic energy: -1.4483045787 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7340188645 au
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-------------------------------------------------
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KS HOMO energy: -15.506779 eV
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KS LUMO energy: -1.913944 eV
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KS HOMO-LUMO gap: 13.592835 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.77297008 0.44567735 0.24146171 0.40754081 0.00000000
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2 -0.11791633 0.81904916 0.14962239 4.83326951 0.00000000
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3 -0.00442985 1.90123734 -0.60007494 -4.82019331 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02440731
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03341377
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6 -0.03061460 -0.03811661 0.01774162 -0.04722615 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.29341261
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.40168384
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9 0.00944322 -0.06312467 0.05530897 0.84183607 0.00000000
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10 -0.77296666 -0.44568158 0.24145359 -0.40754387 0.00000000
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11 -0.11791772 -0.81904924 0.14961034 -4.83326803 0.00000000
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12 -0.00442985 -1.90123194 -0.60007614 4.82019479 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.02440710
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.03341348
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15 0.03061490 -0.03811592 -0.01774231 -0.04722560 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.29340771
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.40167714
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18 -0.00944226 -0.06312060 -0.05531021 0.84183903 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39431287 0.00000000 0.00000000 -0.61932566
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2 0.00000000 -0.93450347 0.00000000 0.00000000 28.82644561
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3 0.00000000 0.50349266 0.00000000 0.00000000 -3.16862669
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4 0.03341377 0.00000000 -0.00526533 0.00007965 0.00000000
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5 -0.02440731 0.00000000 0.00007965 0.00526533 0.00000000
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6 0.00000000 0.02054661 0.00000000 0.00000000 -0.00869503
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7 0.40168384 0.00000000 1.97199517 -0.02982972 0.00000000
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8 -0.29341261 0.00000000 -0.02982972 -1.97199517 0.00000000
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9 0.00000000 1.14735538 0.00000000 0.00000000 7.15924745
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10 0.00000000 0.39430716 0.00000000 0.00000000 0.61931901
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11 0.00000000 -0.93454634 0.00000000 0.00000000 -28.82644213
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12 0.00000000 0.50350039 0.00000000 0.00000000 3.16862505
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13 0.03341348 0.00000000 0.00526516 -0.00007964 0.00000000
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14 -0.02440710 0.00000000 -0.00007964 -0.00526516 0.00000000
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15 0.00000000 -0.02054714 0.00000000 0.00000000 -0.00869559
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16 0.40167714 0.00000000 -1.97199734 0.02982975 0.00000000
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17 -0.29340771 0.00000000 0.02982975 1.97199734 0.00000000
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18 0.00000000 -1.14734504 0.00000000 0.00000000 7.15924145
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11 12 13 14 15
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1 -1.29560848 1.60065877 0.00000000 0.00000000 0.72218187
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2 0.59162719 26.44146632 0.00000000 0.00000000 -0.43222208
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3 -0.20499400 -0.82567141 0.00000000 0.00000000 0.15277931
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4 0.00000000 0.00000000 -0.14671885 -0.65211613 0.00000000
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5 0.00000000 0.00000000 -0.65211613 0.14671885 0.00000000
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6 -0.01826349 -0.41887766 0.00000000 0.00000000 -0.76271625
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7 0.00000000 0.00000000 0.07274869 0.32334354 0.00000000
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8 0.00000000 0.00000000 0.32334354 -0.07274869 0.00000000
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9 1.05633391 7.44903010 0.00000000 0.00000000 0.48612945
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10 -1.29561047 -1.60066046 0.00000000 0.00000000 0.72218897
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11 0.59181280 -26.44146487 0.00000000 0.00000000 -0.43222234
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12 -0.20501418 0.82567081 0.00000000 0.00000000 0.15278006
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13 0.00000000 0.00000000 -0.14671828 -0.65211363 0.00000000
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14 0.00000000 0.00000000 -0.65211363 0.14671828 0.00000000
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15 0.01826387 -0.41887676 0.00000000 0.00000000 0.76271452
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16 0.00000000 0.00000000 0.07274826 0.32334166 0.00000000
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17 0.00000000 0.00000000 0.32334166 -0.07274826 0.00000000
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18 -1.05638103 7.44903034 0.00000000 0.00000000 -0.48612983
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16 17 18
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1 0.00000000 0.00000000 -4.38959422
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2 0.00000000 0.00000000 8.36667729
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3 0.00000000 0.00000000 -0.46227719
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4 1.05638763 0.16567627 0.00000000
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5 -0.16567627 1.05638763 0.00000000
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6 0.00000000 0.00000000 -2.17005238
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7 -0.78101581 -0.12248893 0.00000000
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8 0.12248893 -0.78101581 0.00000000
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9 0.00000000 0.00000000 2.27399752
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10 0.00000000 0.00000000 4.38959363
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11 0.00000000 0.00000000 -8.36667700
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12 0.00000000 0.00000000 0.46227710
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13 -1.05638923 -0.16567652 0.00000000
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14 0.16567652 -1.05638923 0.00000000
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15 0.00000000 0.00000000 -2.17005317
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16 0.78101642 0.12248902 0.00000000
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17 -0.12248902 0.78101642 0.00000000
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18 0.00000000 0.00000000 2.27399786
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---------------------------------------
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Kohn-Sham orbital energies
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---------------------------------------
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1
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1 -0.56986361
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2 -0.07033613
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3 -0.02497224
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4 0.04612789
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5 0.06697115
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6 0.06697115
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7 0.22258280
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8 0.27100490
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9 0.27100490
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10 0.35235020
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11 0.42859165
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12 0.85736673
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13 1.13612216
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14 1.13612216
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15 1.58236665
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16 1.76277789
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17 1.76277789
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18 3.13413614
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7340188645 au
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GIC Ensemble energy: -0.6074123487 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL KINETIC ENERGIES
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-------------------------------------------------
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Kinetic energy state 1: 1.2644134999 au
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Kinetic energy state 2: 0.6603042381 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL POTENTIAL ENERGIES
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-------------------------------------------------
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Potential energy state 1: -3.8049390704 au
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Potential energy state 2: -1.7004683717 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
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-------------------------------------------------
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Hartree energy state 1: 1.4163036495 au
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Hartree energy state 2: 0.5670312998 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL EXCHANGE ENERGIES
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-------------------------------------------------
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Exchange energy state 1: -0.5751946624 au
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Exchange energy state 2: -0.2099708016 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL CORRELATION ENERGIES
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-------------------------------------------------
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Correlation energy state 1: -0.0948866256 au
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Correlation energy state 2: -0.0609659157 au
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-------------------------------------------------
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-------------------------------------------------
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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-------------------------------------------------
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x ensemble derivative state 1: 0.0000000000 au
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c ensemble derivative state 1: 0.0000000000 au
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xc ensemble derivative state 1: 0.0000000000 au
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x ensemble derivative state 2: 0.0000000000 au
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c ensemble derivative state 2: 0.0000000000 au
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xc ensemble derivative state 2: 0.0000000000 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL AND EXCITATION ENERGIES
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-------------------------------------------------
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Individual energy state 1: -1.0800174947 au
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Individual energy state 2: -0.0297838369 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0502336579 au
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x energy contribution : 0.3652238608 au
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c energy contribution : 0.0339207099 au
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xc energy contribution : 0.3991445707 au
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x ensemble derivative : 0.0000000000 au
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c ensemble derivative : 0.0000000000 au
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xc ensemble derivative : 0.0000000000 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 28.5783134750 eV
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x energy contribution : 9.9382474605 eV
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c energy contribution : 0.9230295301 eV
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xc energy contribution : 10.8612769906 eV
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x ensemble derivative : 0.0000000000 eV
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c ensemble derivative : 0.0000000000 eV
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xc ensemble derivative : 0.0000000000 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 4.781 seconds
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