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 0.72500000
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2 0.27500000
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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 0.001419 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 0.024883 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.010 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 3.7738610158 | -0.6800470479 | -0.0969876577 | 0.089847 | 2.000008 |
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| 2 | -0.8838808508 | -0.4019886675 | -0.0782739664 | 0.070885 | 2.000000 |
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| 3 | -0.9007305631 | -0.4432632530 | -0.0823356643 | 0.016680 | 2.000001 |
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| 4 | -0.9017770757 | -0.4549166566 | -0.0833406877 | 0.000151 | 2.000001 |
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| 5 | -0.9017774790 | -0.4552019535 | -0.0833708149 | 0.000119 | 2.000001 |
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| 6 | -0.9017775317 | -0.4550940348 | -0.0833594168 | 0.000008 | 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: -2.0946311607 au
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Kinetic energy: 1.0082261582 au
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Potential energy: -3.1028573189 au
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-------------------------------------------------
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Two-electron energy: 0.4785679147 au
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Coulomb energy: 1.0170213663 au
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Exchange energy: -0.4550940348 au
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Correlation energy: -0.0833594168 au
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-------------------------------------------------
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Electronic energy: -1.6160632460 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9017775317 au
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-------------------------------------------------
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KS HOMO energy: -13.810961 eV
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KS LUMO energy: -1.358484 eV
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KS HOMO-LUMO gap: 12.452477 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 0.74582242 -0.35523936 0.22318343 0.41183121 0.00000000
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2 0.13588284 -0.40145033 0.19044093 5.64648589 0.00000000
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3 0.00620504 -2.49464298 -0.61864112 -4.62344393 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00547699
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03209145
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6 0.02579044 0.03059745 0.01575973 -0.05045843 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.08441391
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.49460815
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9 -0.00918414 0.12313898 0.03705654 0.99998164 0.00000000
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10 0.74582242 0.35523936 0.22318343 -0.41183121 0.00000000
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11 0.13588284 0.40145033 0.19044093 -5.64648589 0.00000000
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12 0.00620504 2.49464298 -0.61864112 4.62344393 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00547699
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.03209145
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15 -0.02579044 0.03059745 -0.01575973 -0.05045843 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.08441391
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.49460815
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18 0.00918414 0.12313898 -0.03705654 0.99998164 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37952539 0.00000000 0.00000000 0.58592621
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2 0.00000000 -0.91258988 0.00000000 0.00000000 -29.37857503
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3 0.00000000 0.47937783 0.00000000 0.00000000 3.06147168
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4 -0.03209145 0.00000000 -0.01008653 -0.00169296 0.00000000
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5 -0.00547699 0.00000000 0.00169296 -0.01008653 0.00000000
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6 0.00000000 0.01456090 0.00000000 0.00000000 0.01461300
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7 -0.49460815 0.00000000 1.94861194 0.32706263 0.00000000
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8 -0.08441391 0.00000000 -0.32706263 1.94861194 0.00000000
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9 0.00000000 1.18407922 0.00000000 0.00000000 -7.34042366
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10 0.00000000 0.37952539 0.00000000 0.00000000 -0.58592621
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11 0.00000000 -0.91258988 0.00000000 0.00000000 29.37857503
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12 0.00000000 0.47937783 0.00000000 0.00000000 -3.06147168
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13 -0.03209145 0.00000000 0.01008653 0.00169296 0.00000000
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14 -0.00547699 0.00000000 -0.00169296 0.01008653 0.00000000
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15 0.00000000 -0.01456090 0.00000000 0.00000000 0.01461300
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16 -0.49460815 0.00000000 -1.94861194 -0.32706263 0.00000000
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17 -0.08441391 0.00000000 0.32706263 -1.94861194 0.00000000
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18 0.00000000 -1.18407922 0.00000000 0.00000000 -7.34042366
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11 12 13 14 15
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1 -1.32545641 -1.59464379 0.00000000 0.00000000 0.71026886
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2 0.61613642 -25.71940465 0.00000000 0.00000000 -0.42355472
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3 -0.21009723 0.77659446 0.00000000 0.00000000 0.14929183
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4 0.00000000 0.00000000 -0.00340449 -0.66889527 0.00000000
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5 0.00000000 0.00000000 -0.66889527 0.00340449 0.00000000
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6 -0.01706592 0.43594308 0.00000000 0.00000000 -0.76310271
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7 0.00000000 0.00000000 0.00165329 0.32482895 0.00000000
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8 0.00000000 0.00000000 0.32482895 -0.00165329 0.00000000
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9 1.01893640 -7.26301987 0.00000000 0.00000000 0.47962634
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10 -1.32545641 1.59464379 0.00000000 0.00000000 0.71026886
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11 0.61613642 25.71940465 0.00000000 0.00000000 -0.42355472
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12 -0.21009723 -0.77659446 0.00000000 0.00000000 0.14929183
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13 0.00000000 0.00000000 -0.00340449 -0.66889527 0.00000000
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14 0.00000000 0.00000000 -0.66889527 0.00340449 0.00000000
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15 0.01706592 0.43594308 0.00000000 0.00000000 0.76310271
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16 0.00000000 0.00000000 0.00165329 0.32482895 0.00000000
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17 0.00000000 0.00000000 0.32482895 -0.00165329 0.00000000
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18 -1.01893640 -7.26301987 0.00000000 0.00000000 -0.47962634
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16 17 18
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1 0.00000000 0.00000000 -4.40419446
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2 0.00000000 0.00000000 8.21676167
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3 0.00000000 0.00000000 -0.45760412
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4 1.06836490 0.04387190 0.00000000
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5 -0.04387190 1.06836490 0.00000000
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6 0.00000000 0.00000000 -2.16670343
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7 -0.78074478 -0.03206092 0.00000000
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8 0.03206092 -0.78074478 0.00000000
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9 0.00000000 0.00000000 2.23118108
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10 0.00000000 0.00000000 4.40419446
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11 0.00000000 0.00000000 -8.21676167
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12 0.00000000 0.00000000 0.45760412
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13 -1.06836490 -0.04387190 0.00000000
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14 0.04387190 -1.06836490 0.00000000
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15 0.00000000 0.00000000 -2.16670343
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16 0.78074478 0.03206092 0.00000000
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17 -0.03206092 0.78074478 0.00000000
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18 0.00000000 0.00000000 2.23118108
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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 -0.50754345
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2 -0.04992336
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3 -0.01659842
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4 0.05891725
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5 0.09021837
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6 0.09021837
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7 0.24070631
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8 0.28950215
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9 0.28950215
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10 0.37317762
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11 0.45651574
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12 0.89504761
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13 1.18812635
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14 1.18812635
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15 1.63402621
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16 1.81011927
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17 1.81011927
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18 3.18999394
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9017775317 au
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GIC Ensemble energy: -0.7869754996 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: 1.2012120289 au
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Kinetic energy state 2: 0.4994452262 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: -3.7289291753 au
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Potential energy state 2: -1.4523042429 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: 1.3777228581 au
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Hartree energy state 2: 0.4835430048 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: -0.5789428348 au
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Exchange energy state 2: -0.1285835621 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: -0.0952857975 au
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Correlation energy state 2: -0.0519171404 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: -1.1099372063 au
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Individual energy state 2: 0.0644689999 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1744062062 au
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x energy contribution : 0.4503592727 au
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c energy contribution : 0.0433686571 au
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xc energy contribution : 0.4937279298 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: 31.9572206200 eV
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x energy contribution : 12.2549000173 eV
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c energy contribution : 1.1801212690 eV
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xc energy contribution : 13.4350212863 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 = 4.737 seconds
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