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 0.001393 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 0.025457 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.011 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: RMFL20 *
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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: RMFL20 *
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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 | 2.9003385172 | -0.6233331725 | -0.0606934733 | 0.080595 | 2.000006 |
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| 2 | -0.7643714425 | -0.4487736245 | -0.0549786637 | 0.034566 | 2.000000 |
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| 3 | -0.7691046876 | -0.4906180090 | -0.0571931434 | 0.004867 | 2.000001 |
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| 4 | -0.7694277556 | -0.4793496864 | -0.0565148874 | 0.001296 | 2.000001 |
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| 5 | -0.7694411233 | -0.4811441006 | -0.0566147890 | 0.000065 | 2.000001 |
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| 6 | -0.7694411656 | -0.4812379645 | -0.0566196536 | 0.000002 | 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: -1.8788135842 au
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Kinetic energy: 1.0319401741 au
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Potential energy: -2.9107537583 au
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-------------------------------------------------
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Two-electron energy: 0.3950867043 au
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Coulomb energy: 0.9329443224 au
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Exchange energy: -0.4812379645 au
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Correlation energy: -0.0566196536 au
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-------------------------------------------------
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Electronic energy: -1.4837268799 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7694411656 au
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-------------------------------------------------
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KS HOMO energy: -16.032617 eV
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KS LUMO energy: -2.128491 eV
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KS HOMO-LUMO gap: 13.904126 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 -0.78476786 0.47728480 0.24524915 0.40608508 0.00000000
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2 -0.11104609 0.81370109 0.13548602 4.54635239 0.00000000
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3 -0.00417339 1.72770601 -0.59314770 -4.85809110 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00253166
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447136
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6 -0.03124525 -0.04098333 0.01822807 -0.04689174 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.02818221
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.49505110
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9 0.01195208 -0.07571084 0.06627754 0.78666417 0.00000000
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10 -0.78476984 -0.47728239 0.24525392 -0.40608312 0.00000000
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11 -0.11104469 -0.81370136 0.13549793 -4.54635331 0.00000000
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12 -0.00417341 -1.72770866 -0.59315153 4.85809006 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00253167
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447160
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15 0.03124506 -0.04098376 -0.01822763 -0.04689208 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.02818248
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.49505587
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18 -0.01195280 -0.07571342 -0.06627809 0.78666245 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39556483 0.00000000 0.00000000 -0.63087652
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2 0.00000000 -0.93996422 0.00000000 0.00000000 28.57494944
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3 0.00000000 0.51208358 0.00000000 0.00000000 -3.20430349
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4 0.04447136 0.00000000 -0.00346307 0.00019174 0.00000000
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5 0.00253166 0.00000000 0.00019174 0.00346307 0.00000000
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6 0.00000000 0.02225434 0.00000000 0.00000000 -0.00573464
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7 0.49505110 0.00000000 1.96787683 -0.10895578 0.00000000
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8 0.02818221 0.00000000 -0.10895578 -1.96787683 0.00000000
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9 0.00000000 1.13772039 0.00000000 0.00000000 7.07838418
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10 0.00000000 0.39556842 0.00000000 0.00000000 0.63087994
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11 0.00000000 -0.93994076 0.00000000 0.00000000 -28.57495116
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12 0.00000000 0.51207916 0.00000000 0.00000000 3.20430426
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13 0.04447160 0.00000000 0.00346315 -0.00019174 0.00000000
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14 0.00253167 0.00000000 -0.00019174 -0.00346315 0.00000000
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15 0.00000000 -0.02225401 0.00000000 0.00000000 -0.00573429
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16 0.49505587 0.00000000 -1.96787557 0.10895571 0.00000000
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17 0.02818248 0.00000000 0.10895571 1.96787557 0.00000000
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18 0.00000000 -1.13772604 0.00000000 0.00000000 7.07838745
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11 12 13 14 15
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1 -1.28622741 1.60101954 0.00000000 0.00000000 0.72426388
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2 0.58600272 26.74478610 0.00000000 0.00000000 -0.43477933
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3 -0.20306426 -0.84604347 0.00000000 0.00000000 0.15389398
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4 0.00000000 0.00000000 0.22157255 -0.63040685 0.00000000
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5 0.00000000 0.00000000 0.63040685 0.22157255 0.00000000
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6 -0.01822531 -0.41264165 0.00000000 0.00000000 -0.76263084
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7 0.00000000 0.00000000 -0.11067710 0.31489282 0.00000000
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8 0.00000000 0.00000000 -0.31489282 -0.11067710 0.00000000
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9 1.06499460 7.52658798 0.00000000 0.00000000 0.48850483
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10 -1.28622628 -1.60101862 0.00000000 0.00000000 0.72425957
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11 0.58590555 -26.74478696 0.00000000 0.00000000 -0.43477869
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12 -0.20305317 0.84604381 0.00000000 0.00000000 0.15389352
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13 0.00000000 0.00000000 0.22157306 -0.63040830 0.00000000
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14 0.00000000 0.00000000 0.63040830 0.22157306 0.00000000
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15 0.01822510 -0.41264218 0.00000000 0.00000000 0.76263191
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16 0.00000000 0.00000000 -0.11067751 0.31489396 0.00000000
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17 0.00000000 0.00000000 -0.31489396 -0.11067751 0.00000000
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18 -1.06496999 7.52658775 0.00000000 0.00000000 -0.48850474
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16 17 18
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1 0.00000000 0.00000000 -4.38462679
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2 0.00000000 0.00000000 8.42643209
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3 0.00000000 0.00000000 -0.46391465
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4 1.06174571 0.12695657 0.00000000
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5 -0.12695657 1.06174571 0.00000000
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6 0.00000000 0.00000000 -2.17121215
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7 -0.78826194 -0.09425518 0.00000000
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8 0.09425518 -0.78826194 0.00000000
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9 0.00000000 0.00000000 2.29105456
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10 0.00000000 0.00000000 4.38462717
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11 0.00000000 0.00000000 -8.42643227
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12 0.00000000 0.00000000 0.46391471
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13 -1.06174475 -0.12695645 0.00000000
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14 0.12695645 -1.06174475 0.00000000
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15 0.00000000 0.00000000 -2.17121167
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16 0.78826158 0.09425513 0.00000000
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17 -0.09425513 0.78826158 0.00000000
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18 0.00000000 0.00000000 2.29105436
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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 -0.58918780
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2 -0.07822059
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3 -0.02646831
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4 0.04222686
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5 0.06329478
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6 0.06329478
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7 0.21650666
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8 0.26709981
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9 0.26709981
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10 0.34655097
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11 0.42251914
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12 0.84349611
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13 1.12229310
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14 1.12229310
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15 1.56492535
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16 1.74836441
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17 1.74836441
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18 3.11342806
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7694411656 au
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GIC Ensemble energy: -0.6479817186 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: 1.2874001192 au
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Kinetic energy state 2: 0.7197113522 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: -3.8313611597 au
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Potential energy state 2: -1.7855669342 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: 1.4291078731 au
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Hartree energy state 2: 0.5967671234 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: -0.6641496633 au
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Exchange energy state 2: -0.2576792214 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: -0.0652725108 au
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Correlation energy state 2: -0.0463789757 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: 0.0600726307 au
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c ensemble derivative state 1: -0.0030887069 au
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xc ensemble derivative state 1: 0.0569839238 au
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x ensemble derivative state 2: -0.0734221042 au
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c ensemble derivative state 2: 0.0037750862 au
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xc ensemble derivative state 2: -0.0696470179 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: -1.0730057035 au
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Individual energy state 2: -0.1285079594 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 0.9444977441 au
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x energy contribution : 0.4064704419 au
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c energy contribution : 0.0188935351 au
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xc energy contribution : 0.4253639770 au
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x ensemble derivative : -0.1334947349 au
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c ensemble derivative : 0.0068637932 au
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xc ensemble derivative : -0.1266309417 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 25.7010927110 eV
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x energy contribution : 11.0606241014 eV
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c energy contribution : 0.5141192768 eV
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xc energy contribution : 11.5747433782 eV
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x ensemble derivative : -3.6325767623 eV
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c ensemble derivative : 0.1867733257 eV
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xc ensemble derivative : -3.4458034366 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.402 seconds
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