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 0.95000000
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2 0.05000000
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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 0.000915 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 0.016743 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 | 4.9896481098 | -0.8911224791 | -0.1115676865 | 0.108311 | 2.000010 |
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| 2 | -1.0475366619 | -0.4465058026 | -0.0838578707 | 0.129945 | 2.000000 |
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| 3 | -1.0731449547 | -0.4767943363 | -0.0865699867 | 0.087663 | 2.000001 |
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| 4 | -1.0931335728 | -0.5341351513 | -0.0914280616 | 0.002280 | 2.000001 |
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| 5 | -1.0931538330 | -0.5361211611 | -0.0916007566 | 0.000156 | 2.000001 |
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| 6 | -1.0931538773 | -0.5360353031 | -0.0915939666 | 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: -2.4150779524 au
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Kinetic energy: 1.0597010789 au
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Potential energy: -3.4747790313 au
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-------------------------------------------------
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Two-electron energy: 0.6076383608 au
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Coulomb energy: 1.2352676305 au
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Exchange energy: -0.5360353031 au
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Correlation energy: -0.0915939666 au
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-------------------------------------------------
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Electronic energy: -1.8074395916 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0931538773 au
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-------------------------------------------------
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KS HOMO energy: -10.932703 eV
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KS LUMO energy: -0.265316 eV
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KS HOMO-LUMO gap: 10.667387 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 -0.69930270 0.23955984 0.20451505 -0.39426422 0.00000000
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2 -0.16341922 -0.48959511 0.25369418 -6.93806907 0.00000000
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3 -0.01218990 3.31112619 -0.64625065 4.21615585 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562543
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01070617
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6 -0.01889826 -0.01937759 0.01396436 0.05318397 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41928520
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.28728423
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9 0.00909685 -0.26813626 -0.00709966 -1.27228789 0.00000000
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10 -0.69930269 -0.23955988 0.20451500 0.39426423 0.00000000
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11 -0.16341921 0.48959507 0.25369428 6.93806907 0.00000000
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12 -0.01218990 -3.31112609 -0.64625110 -4.21615586 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562543
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01070617
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15 0.01889826 -0.01937758 -0.01396437 0.05318396 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.41928518
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.28728422
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18 -0.00909685 -0.26813626 0.00709960 -1.27228790 0.00000000
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6 7 8 9 10
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1 0.00000000 0.36911328 0.00000000 0.00000000 0.53547638
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2 0.00000000 -0.87991410 0.00000000 0.00000000 -30.06881430
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3 0.00000000 0.44042409 0.00000000 0.00000000 2.88785917
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4 0.01070617 0.00000000 -0.01691337 0.00196146 0.00000000
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5 -0.01562543 0.00000000 -0.00196146 -0.01691337 0.00000000
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6 0.00000000 0.00690225 0.00000000 0.00000000 0.02442730
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7 0.28728423 0.00000000 1.96761071 -0.22818520 0.00000000
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8 -0.41928520 0.00000000 0.22818520 1.96761071 0.00000000
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9 0.00000000 1.22469269 0.00000000 0.00000000 -7.57821863
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10 0.00000000 0.36911327 0.00000000 0.00000000 -0.53547637
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11 0.00000000 -0.87991413 0.00000000 0.00000000 30.06881430
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12 0.00000000 0.44042411 0.00000000 0.00000000 -2.88785917
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13 0.01070617 0.00000000 0.01691337 -0.00196146 0.00000000
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14 -0.01562543 0.00000000 0.00196146 0.01691337 0.00000000
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15 0.00000000 -0.00690225 0.00000000 0.00000000 0.02442730
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16 0.28728422 0.00000000 -1.96761072 0.22818520 0.00000000
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17 -0.41928518 0.00000000 -0.22818520 -1.96761072 0.00000000
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18 0.00000000 -1.22469269 0.00000000 0.00000000 -7.57821861
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11 12 13 14 15
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1 -1.36549298 -1.58241204 0.00000000 0.00000000 0.69264105
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2 0.64168359 -24.64706024 0.00000000 0.00000000 -0.41170531
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3 -0.21538252 0.70832024 0.00000000 0.00000000 0.14434514
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4 0.00000000 0.00000000 -0.21412967 -0.63425708 0.00000000
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5 0.00000000 0.00000000 -0.63425708 0.21412967 0.00000000
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6 -0.01399460 0.45978840 0.00000000 0.00000000 -0.76350959
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7 0.00000000 0.00000000 0.10061782 0.29803233 0.00000000
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8 0.00000000 0.00000000 0.29803233 -0.10061782 0.00000000
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9 0.97417278 -6.98490283 0.00000000 0.00000000 0.47197020
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10 -1.36549298 1.58241205 0.00000000 0.00000000 0.69264107
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11 0.64168411 24.64706023 0.00000000 0.00000000 -0.41170530
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12 -0.21538257 -0.70832024 0.00000000 0.00000000 0.14434515
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13 0.00000000 0.00000000 -0.21412967 -0.63425708 0.00000000
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14 0.00000000 0.00000000 -0.63425708 0.21412967 0.00000000
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15 0.01399460 0.45978840 0.00000000 0.00000000 0.76350959
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16 0.00000000 0.00000000 0.10061782 0.29803232 0.00000000
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17 0.00000000 0.00000000 0.29803232 -0.10061782 0.00000000
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18 -0.97417291 -6.98490283 0.00000000 0.00000000 -0.47197021
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16 17 18
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1 0.00000000 0.00000000 -4.42440178
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2 0.00000000 0.00000000 8.00998794
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3 0.00000000 0.00000000 -0.45123389
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4 -1.06426277 0.10240974 0.00000000
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5 0.10240974 1.06426277 0.00000000
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6 0.00000000 0.00000000 -2.16174462
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7 0.76528779 -0.07364058 0.00000000
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8 -0.07364058 -0.76528779 0.00000000
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9 0.00000000 0.00000000 2.17202536
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10 0.00000000 0.00000000 4.42440178
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11 0.00000000 0.00000000 -8.00998794
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12 0.00000000 0.00000000 0.45123388
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13 1.06426277 -0.10240974 0.00000000
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14 -0.10240974 -1.06426277 0.00000000
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15 0.00000000 0.00000000 -2.16174462
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16 -0.76528780 0.07364058 0.00000000
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17 0.07364058 0.76528780 0.00000000
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18 0.00000000 0.00000000 2.17202537
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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 -0.40176944
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2 -0.00975019
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3 0.01015873
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4 0.09903590
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5 0.13684927
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6 0.13684927
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7 0.28654040
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8 0.33175340
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9 0.33175340
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10 0.41988669
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11 0.51418305
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12 0.97123628
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13 1.28218975
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14 1.28218975
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15 1.72804875
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16 1.89722878
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17 1.89722878
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18 3.28885192
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0931538773 au
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GIC Ensemble energy: -1.0615244654 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: 1.0987293053 au
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Kinetic energy state 2: 0.3181647783 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: -3.5979809529 au
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Potential energy state 2: -1.1339425207 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: 1.3129735568 au
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Hartree energy state 2: 0.3914432674 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: -0.5641109222 au
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Exchange energy state 2: -0.0025985395 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: -0.0945879738 au
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Correlation energy state 2: -0.0347078309 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: -1.1306912725 au
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Individual energy state 2: 0.2526448689 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.3833361414 au
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x energy contribution : 0.5615123827 au
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c energy contribution : 0.0598801429 au
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xc energy contribution : 0.6213925256 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: 37.6424937388 eV
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x energy contribution : 15.2795302006 eV
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c energy contribution : 1.6294216833 eV
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xc energy contribution : 16.9089518839 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 = 4.143 seconds
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