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 0.50000000
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2 0.50000000
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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 0.000860 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 0.020962 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.017 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 | 2.6200610263 | -0.5040286148 | -0.0850280437 | 0.096431 | 2.000005 |
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| 2 | -0.6796121515 | -0.3767129846 | -0.0764637075 | 0.027934 | 2.000000 |
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| 3 | -0.6828780442 | -0.4124878541 | -0.0801765963 | 0.007513 | 2.000001 |
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| 4 | -0.6835141163 | -0.3986451038 | -0.0786020494 | 0.001328 | 2.000001 |
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| 5 | -0.6835358552 | -0.4006913408 | -0.0788306796 | 0.000050 | 2.000001 |
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| 6 | -0.6835358850 | -0.4007531297 | -0.0788370704 | 0.000006 | 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: -1.8012242212 au
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Kinetic energy: 0.9917921263 au
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Potential energy: -2.7930163474 au
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-------------------------------------------------
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Two-electron energy: 0.4034026219 au
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Coulomb energy: 0.8829928220 au
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Exchange energy: -0.4007531297 au
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Correlation energy: -0.0788370704 au
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-------------------------------------------------
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Electronic energy: -1.3978215993 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.6835358850 au
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-------------------------------------------------
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KS HOMO energy: -15.929120 eV
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KS LUMO energy: -2.051018 eV
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KS HOMO-LUMO gap: 13.878101 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 -0.77972070 0.46946731 0.24637104 0.40588392 0.00000000
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2 -0.11324204 0.89196532 0.13969952 4.63752962 0.00000000
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3 -0.00419615 1.76162875 -0.59551222 -4.85323942 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02591554
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03515771
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6 -0.03184362 -0.03992775 0.01832826 -0.04635957 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.29446979
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.39948557
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9 0.00951817 -0.05349270 0.05843128 0.80489142 0.00000000
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10 -0.77972070 -0.46946731 0.24637104 -0.40588392 0.00000000
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11 -0.11324204 -0.89196532 0.13969952 -4.63752962 0.00000000
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12 -0.00419615 -1.76162875 -0.59551222 4.85323942 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02591554
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.03515771
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15 0.03184362 -0.03992775 -0.01832826 -0.04635957 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.29446979
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.39948557
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18 -0.00951817 -0.05349270 -0.05843128 0.80489142 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39929167 0.00000000 0.00000000 -0.62816402
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2 0.00000000 -0.94025356 0.00000000 0.00000000 28.66960988
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3 0.00000000 0.50932976 0.00000000 0.00000000 -3.19505314
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4 0.03515771 0.00000000 -0.00272682 0.00276726 0.00000000
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5 -0.02591554 0.00000000 0.00276726 0.00272682 0.00000000
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6 0.00000000 0.02216439 0.00000000 0.00000000 -0.00727167
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7 0.39948557 0.00000000 1.38355316 -1.40406817 0.00000000
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8 -0.29446979 0.00000000 -1.40406817 -1.38355316 0.00000000
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9 0.00000000 1.13650700 0.00000000 0.00000000 7.10881186
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10 0.00000000 0.39929167 0.00000000 0.00000000 0.62816402
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11 0.00000000 -0.94025356 0.00000000 0.00000000 -28.66960988
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12 0.00000000 0.50932976 0.00000000 0.00000000 3.19505314
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13 0.03515771 0.00000000 0.00272682 -0.00276726 0.00000000
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14 -0.02591554 0.00000000 -0.00276726 -0.00272682 0.00000000
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15 0.00000000 -0.02216439 0.00000000 0.00000000 -0.00727167
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16 0.39948557 0.00000000 -1.38355316 1.40406817 0.00000000
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17 -0.29446979 0.00000000 1.40406817 1.38355316 0.00000000
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18 0.00000000 -1.13650700 0.00000000 0.00000000 7.10881186
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11 12 13 14 15
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1 -1.28741371 1.60172858 0.00000000 0.00000000 0.72518069
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2 0.58426098 26.63130378 0.00000000 0.00000000 -0.43450836
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3 -0.20322105 -0.83911791 0.00000000 0.00000000 0.15368579
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4 0.00000000 0.00000000 -0.19579332 -0.63894415 0.00000000
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5 0.00000000 0.00000000 -0.63894415 0.19579332 0.00000000
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6 -0.01842469 -0.41427129 0.00000000 0.00000000 -0.76260203
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7 0.00000000 0.00000000 0.09760343 0.31851515 0.00000000
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8 0.00000000 0.00000000 0.31851515 -0.09760343 0.00000000
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9 1.06702234 7.49782850 0.00000000 0.00000000 0.48793883
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10 -1.28741371 -1.60172858 0.00000000 0.00000000 0.72518069
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11 0.58426098 -26.63130378 0.00000000 0.00000000 -0.43450836
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12 -0.20322105 0.83911791 0.00000000 0.00000000 0.15368579
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13 0.00000000 0.00000000 -0.19579332 -0.63894415 0.00000000
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14 0.00000000 0.00000000 -0.63894415 0.19579332 0.00000000
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15 0.01842469 -0.41427129 0.00000000 0.00000000 0.76260203
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16 0.00000000 0.00000000 0.09760343 0.31851515 0.00000000
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17 0.00000000 0.00000000 0.31851515 -0.09760343 0.00000000
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18 -1.06702234 7.49782850 0.00000000 0.00000000 -0.48793883
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16 17 18
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1 0.00000000 0.00000000 -4.38561983
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2 0.00000000 0.00000000 8.40668957
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3 0.00000000 0.00000000 -0.46350251
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4 -1.06771578 0.05831669 0.00000000
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5 0.05831669 1.06771578 0.00000000
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6 0.00000000 0.00000000 -2.17092812
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7 0.79192873 -0.04325371 0.00000000
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8 -0.04325371 -0.79192873 0.00000000
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9 0.00000000 0.00000000 2.28543712
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10 0.00000000 0.00000000 4.38561983
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11 0.00000000 0.00000000 -8.40668957
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12 0.00000000 0.00000000 0.46350251
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13 1.06771578 -0.05831669 0.00000000
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14 -0.05831669 -1.06771578 0.00000000
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15 0.00000000 0.00000000 -2.17092812
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16 -0.79192873 0.04325371 0.00000000
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17 0.04325371 0.79192873 0.00000000
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18 0.00000000 0.00000000 2.28543712
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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 -0.58538436
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2 -0.07537353
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3 -0.02649587
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4 0.04394028
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5 0.06167794
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6 0.06167794
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7 0.21910922
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8 0.26719612
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9 0.26719612
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10 0.34780323
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11 0.42228981
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12 0.84885601
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13 1.12361504
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14 1.12361504
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15 1.57000046
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16 1.75129519
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17 1.75129519
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18 3.12052615
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.6835358850 au
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GIC Ensemble energy: -0.5592135762 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: 1.2804036015 au
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Kinetic energy state 2: 0.7031806510 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: -3.8236148792 au
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Potential energy state 2: -1.7624178157 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: 1.4258855508 au
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Hartree energy state 2: 0.5887447109 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: -0.5715887224 au
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Exchange energy state 2: -0.2299175371 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: -0.0946151957 au
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Correlation energy state 2: -0.0630589451 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: -1.0692439308 au
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Individual energy state 2: -0.0491832216 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0200607092 au
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x energy contribution : 0.3416711853 au
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c energy contribution : 0.0315562507 au
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xc energy contribution : 0.3732274360 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: 27.7572657213 eV
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x energy contribution : 9.2973465161 eV
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c energy contribution : 0.8586893189 eV
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xc energy contribution : 10.1560358350 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 = 4.926 seconds
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