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 1.00000000
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2 0.00000000
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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 0.000884 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 0.019375 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 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 | 5.2755983783 | -0.9429830796 | -0.1154352348 | 0.111539 | 2.000011 |
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| 2 | -1.0860070470 | -0.4655440660 | -0.0863503761 | 0.138945 | 2.000001 |
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| 3 | -1.1113733604 | -0.4964065155 | -0.0891014279 | 0.094936 | 2.000001 |
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| 4 | -1.1318209960 | -0.5553304790 | -0.0939928948 | 0.003396 | 2.000001 |
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| 5 | -1.1318559988 | -0.5578980393 | -0.0942018345 | 0.000091 | 2.000001 |
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| 6 | -1.1318560056 | -0.5578715655 | -0.0941999531 | 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: -2.4907958461 au
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Kinetic energy: 1.0733035417 au
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Potential energy: -3.5640993878 au
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-------------------------------------------------
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Two-electron energy: 0.6446541262 au
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Coulomb energy: 1.2967256449 au
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Exchange energy: -0.5578715655 au
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Correlation energy: -0.0941999531 au
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-------------------------------------------------
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Electronic energy: -1.8461417199 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1318560056 au
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-------------------------------------------------
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KS HOMO energy: -10.192644 eV
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KS LUMO energy: 0.326059 eV
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KS HOMO-LUMO gap: 10.518703 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 0.68690873 0.24565729 -0.21359327 -0.37342902 0.00000000
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2 0.17043162 -0.06242395 -0.25746474 -6.97652193 0.00000000
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3 0.01356806 3.11508515 0.64778607 4.35870847 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00471051
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01501864
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6 0.01736177 -0.02103178 -0.01370163 0.05157519 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.15255547
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.48639618
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9 -0.00873590 -0.18240242 0.01762377 -1.28536029 0.00000000
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10 0.68691283 -0.24565345 -0.21359845 0.37342734 0.00000000
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11 0.17043104 0.06242677 -0.25746287 6.97652230 0.00000000
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12 0.01356822 -3.11509286 0.64775286 -4.35870795 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00471061
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01501895
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15 -0.01736146 -0.02103224 0.01370120 0.05157564 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.15255735
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.48640216
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18 0.00873682 -0.18240446 -0.01762698 -1.28535753 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.36583697 0.00000000 0.00000000 0.52225577
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2 0.00000000 0.87352278 0.00000000 0.00000000 -30.23394975
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3 0.00000000 -0.43545036 0.00000000 0.00000000 2.89783958
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4 0.01501864 0.00000000 -0.01797608 -0.00282440 0.00000000
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5 0.00471051 0.00000000 0.00282440 -0.01797608 0.00000000
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6 0.00000000 -0.00584396 0.00000000 0.00000000 0.02600403
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7 0.48639618 0.00000000 1.95762254 0.30758162 0.00000000
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8 0.15255547 0.00000000 -0.30758162 1.95762254 0.00000000
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9 0.00000000 -1.23212537 0.00000000 0.00000000 -7.62898703
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10 0.00000000 -0.36584095 0.00000000 0.00000000 -0.52226258
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11 0.00000000 0.87348209 0.00000000 0.00000000 30.23395389
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12 0.00000000 -0.43544558 0.00000000 0.00000000 -2.89784134
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13 0.01501895 0.00000000 0.01797604 0.00282440 0.00000000
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14 0.00471061 0.00000000 -0.00282440 0.01797604 0.00000000
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15 0.00000000 0.00584365 0.00000000 0.00000000 0.02600351
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16 0.48640216 0.00000000 -1.95762083 -0.30758135 0.00000000
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17 0.15255735 0.00000000 0.30758135 -1.95762083 0.00000000
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18 0.00000000 1.23213532 0.00000000 0.00000000 -7.62899195
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11 12 13 14 15
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1 -1.37327958 -1.57883283 0.00000000 0.00000000 0.68863475
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2 0.64841347 -24.44932328 0.00000000 0.00000000 -0.40978452
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3 -0.22123157 0.69394251 0.00000000 0.00000000 0.14367771
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4 0.00000000 0.00000000 -0.19463139 -0.64059444 0.00000000
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5 0.00000000 0.00000000 -0.64059444 0.19463139 0.00000000
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6 -0.01290709 0.46482119 0.00000000 0.00000000 -0.76357805
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7 0.00000000 0.00000000 0.09073669 0.29864361 0.00000000
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8 0.00000000 0.00000000 0.29864361 -0.09073669 0.00000000
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9 0.96478830 -6.93296360 0.00000000 0.00000000 0.47167438
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10 -1.37327986 1.57883001 0.00000000 0.00000000 0.68862778
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11 0.64821165 24.44932476 0.00000000 0.00000000 -0.40978792
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12 -0.22121533 -0.69394302 0.00000000 0.00000000 0.14367721
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13 0.00000000 0.00000000 -0.19463224 -0.64059725 0.00000000
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14 0.00000000 0.00000000 -0.64059725 0.19463224 0.00000000
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15 0.01290644 0.46482217 0.00000000 0.00000000 0.76357962
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16 0.00000000 0.00000000 0.09073739 0.29864589 0.00000000
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17 0.00000000 0.00000000 0.29864589 -0.09073739 0.00000000
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18 -0.96473568 -6.93296440 0.00000000 0.00000000 -0.47167304
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16 17 18
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1 0.00000000 0.00000000 -4.42873200
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2 0.00000000 0.00000000 7.97562143
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3 0.00000000 0.00000000 -0.45103658
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4 1.06682372 0.07064638 0.00000000
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5 -0.07064638 1.06682372 0.00000000
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6 0.00000000 0.00000000 -2.16067346
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7 -0.76497974 -0.05065790 0.00000000
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8 0.05065790 -0.76497974 0.00000000
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9 0.00000000 0.00000000 2.16187062
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10 0.00000000 0.00000000 4.42873234
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11 0.00000000 0.00000000 -7.97562162
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12 0.00000000 0.00000000 0.45103665
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13 -1.06682189 -0.07064626 0.00000000
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14 0.07064626 -1.06682189 0.00000000
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15 0.00000000 0.00000000 -2.16067270
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16 0.76497907 0.05065786 0.00000000
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17 -0.05065786 0.76497907 0.00000000
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18 0.00000000 0.00000000 2.16187025
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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 -0.37457276
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2 0.01198246
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3 0.02740658
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4 0.12145874
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5 0.15014777
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6 0.15014777
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7 0.30359207
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8 0.34557950
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9 0.34557950
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10 0.43744690
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11 0.53252318
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12 0.99383972
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13 1.30738786
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14 1.30738786
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15 1.75367820
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16 1.92107901
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17 1.92107901
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18 3.31506511
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.1318560056 au
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GIC Ensemble energy: -1.1318560056 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: 1.0733035417 au
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Kinetic energy state 2: 0.3404253501 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: -3.5640993878 au
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Potential energy state 2: -1.1821252932 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: 1.2967256449 au
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Hartree energy state 2: 0.4072251950 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: -0.5578715655 au
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Exchange energy state 2: 0.0163971479 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: -0.0941999531 au
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Correlation energy state 2: -0.0280962926 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: -0.1768258467 au
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c ensemble derivative state 2: 0.0090713922 au
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xc ensemble derivative state 2: -0.1677544545 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: -1.1318560056 au
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Individual energy state 2: 0.1003573670 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2322133725 au
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x energy contribution : 0.5742687134 au
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c energy contribution : 0.0661036605 au
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xc energy contribution : 0.6403723739 au
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x ensemble derivative : -0.1768258467 au
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c ensemble derivative : 0.0090713922 au
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xc ensemble derivative : -0.1677544545 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 33.5302337394 eV
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x energy contribution : 15.6266476398 eV
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c energy contribution : 1.7987722237 eV
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xc energy contribution : 17.4254198634 eV
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x ensemble derivative : -4.8116763723 eV
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c ensemble derivative : 0.2468451541 eV
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xc ensemble derivative : -4.5648312182 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.458 seconds
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