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 0.001704 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 0.024170 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: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 4.9796953024 | -0.9052441027 | -0.1074176568 | 0.108413 | 2.000010 |
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| 2 | -1.0539100159 | -0.4556861286 | -0.0812134436 | 0.128950 | 2.000000 |
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| 3 | -1.0791916095 | -0.4865145121 | -0.0837974112 | 0.086362 | 2.000001 |
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| 4 | -1.0984519790 | -0.5438221251 | -0.0883471570 | 0.002098 | 2.000001 |
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| 5 | -1.0984694975 | -0.5457012374 | -0.0885007153 | 0.000152 | 2.000001 |
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| 6 | -1.0984695395 | -0.5456163662 | -0.0884944331 | 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: -2.4164284676 au
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Kinetic energy: 1.0636104254 au
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Potential energy: -3.4800388930 au
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-------------------------------------------------
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Two-electron energy: 0.6036732138 au
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Coulomb energy: 1.2377840131 au
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Exchange energy: -0.5456163662 au
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Correlation energy: -0.0884944331 au
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-------------------------------------------------
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Electronic energy: -1.8127552538 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0984695395 au
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-------------------------------------------------
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KS HOMO energy: -11.008721 eV
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KS LUMO energy: -0.279096 eV
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KS HOMO-LUMO gap: 10.729625 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 -0.70125910 0.24287826 0.20471020 -0.39588279 0.00000000
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2 -0.16233994 -0.47585486 0.25222286 -6.89696304 0.00000000
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3 -0.01192629 3.29316907 -0.64569892 4.22667578 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01933609
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00150683
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6 -0.01903356 -0.01975064 0.01401485 0.05330334 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.50651522
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.03947182
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9 0.00907599 -0.26665529 -0.00645721 -1.26330504 0.00000000
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10 -0.70125910 -0.24287826 0.20471020 0.39588279 0.00000000
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11 -0.16233994 0.47585486 0.25222286 6.89696304 0.00000000
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12 -0.01192629 -3.29316907 -0.64569892 -4.22667578 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.01933609
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00150683
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15 0.01903356 -0.01975064 -0.01401485 0.05330334 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.50651522
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.03947182
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18 -0.00907599 -0.26665529 0.00645721 -1.26330504 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37004286 0.00000000 0.00000000 0.53739890
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2 0.00000000 -0.88112148 0.00000000 0.00000000 -30.04228471
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3 0.00000000 0.44134012 0.00000000 0.00000000 2.89236848
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4 0.00150683 0.00000000 0.01623076 -0.00410407 0.00000000
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5 -0.01933609 0.00000000 -0.00410407 -0.01623076 0.00000000
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6 0.00000000 0.00718338 0.00000000 0.00000000 0.02396139
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7 0.03947182 0.00000000 -1.92015928 0.48552676 0.00000000
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8 -0.50651522 0.00000000 0.48552676 1.92015928 0.00000000
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9 0.00000000 1.22307027 0.00000000 0.00000000 -7.56907509
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10 0.00000000 0.37004286 0.00000000 0.00000000 -0.53739890
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11 0.00000000 -0.88112148 0.00000000 0.00000000 30.04228471
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12 0.00000000 0.44134012 0.00000000 0.00000000 -2.89236848
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13 0.00150683 0.00000000 -0.01623076 0.00410407 0.00000000
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14 -0.01933609 0.00000000 0.00410407 0.01623076 0.00000000
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15 0.00000000 -0.00718338 0.00000000 0.00000000 0.02396139
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16 0.03947182 0.00000000 1.92015928 -0.48552676 0.00000000
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17 -0.50651522 0.00000000 -0.48552676 -1.92015928 0.00000000
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18 0.00000000 -1.22307027 0.00000000 0.00000000 -7.56907509
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11 12 13 14 15
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1 -1.36401859 -1.58284822 0.00000000 0.00000000 0.69301439
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2 0.64065149 -24.68858624 0.00000000 0.00000000 -0.41206171
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3 -0.21508422 0.71079961 0.00000000 0.00000000 0.14448419
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4 0.00000000 0.00000000 -0.17818090 -0.64526564 0.00000000
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5 0.00000000 0.00000000 -0.64526564 0.17818090 0.00000000
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6 -0.01402768 0.45889973 0.00000000 0.00000000 -0.76350210
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7 0.00000000 0.00000000 0.08381900 0.30354275 0.00000000
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8 0.00000000 0.00000000 0.30354275 -0.08381900 0.00000000
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9 0.97603268 -6.99578272 0.00000000 0.00000000 0.47234437
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10 -1.36401859 1.58284822 0.00000000 0.00000000 0.69301439
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11 0.64065149 24.68858624 0.00000000 0.00000000 -0.41206171
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12 -0.21508422 -0.71079961 0.00000000 0.00000000 0.14448419
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13 0.00000000 0.00000000 -0.17818090 -0.64526564 0.00000000
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14 0.00000000 0.00000000 -0.64526564 0.17818090 0.00000000
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15 0.01402768 0.45889973 0.00000000 0.00000000 0.76350210
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16 0.00000000 0.00000000 0.08381900 0.30354275 0.00000000
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17 0.00000000 0.00000000 0.30354275 -0.08381900 0.00000000
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18 -0.97603268 -6.99578272 0.00000000 0.00000000 -0.47234437
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16 17 18
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1 0.00000000 0.00000000 -4.42368715
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2 0.00000000 0.00000000 8.01797268
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3 0.00000000 0.00000000 -0.45144709
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4 1.06691994 0.06953043 0.00000000
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5 -0.06953043 1.06691994 0.00000000
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6 0.00000000 0.00000000 -2.16193235
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7 -0.76772237 -0.05003193 0.00000000
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8 0.05003193 -0.76772237 0.00000000
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9 0.00000000 0.00000000 2.17431700
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10 0.00000000 0.00000000 4.42368715
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11 0.00000000 0.00000000 -8.01797268
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12 0.00000000 0.00000000 0.45144709
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13 -1.06691994 -0.06953043 0.00000000
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14 0.06953043 -1.06691994 0.00000000
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15 0.00000000 0.00000000 -2.16193235
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16 0.76772237 0.05003193 0.00000000
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17 -0.05003193 0.76772237 0.00000000
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18 0.00000000 0.00000000 2.17431700
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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 -0.40456303
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2 -0.01025658
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3 0.00991243
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4 0.09817183
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5 0.13615499
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6 0.13615499
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7 0.28584302
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8 0.33132517
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9 0.33132517
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10 0.41904722
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11 0.51293450
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12 0.96925361
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13 1.27982757
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14 1.27982757
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15 1.72550671
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16 1.89496148
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17 1.89496148
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18 3.28594306
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0984695395 au
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GIC Ensemble energy: -1.0669345695 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: 1.1026207443 au
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Kinetic energy state 2: 0.3224143668 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: -3.6031035252 au
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Potential energy state 2: -1.1418108827 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: 1.3154344166 au
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Hartree energy state 2: 0.3933338477 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: -0.5741281892 au
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Exchange energy state 2: -0.0038917300 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: -0.0913523731 au
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Correlation energy state 2: -0.0344016734 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: 0.0085121658 au
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c ensemble derivative state 1: -0.0004319983 au
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xc ensemble derivative state 1: 0.0080801675 au
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x ensemble derivative state 2: -0.1617311498 au
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c ensemble derivative state 2: 0.0082079682 au
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xc ensemble derivative state 2: -0.1535231816 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: -1.1281630448 au
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Individual energy state 2: 0.0964064611 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2245695059 au
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x energy contribution : 0.5702364592 au
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c energy contribution : 0.0569506997 au
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xc energy contribution : 0.6271871589 au
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x ensemble derivative : -0.1702433156 au
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c ensemble derivative : 0.0086399666 au
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xc ensemble derivative : -0.1616033490 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 33.3222335326 eV
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x energy contribution : 15.5169244128 eV
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c energy contribution : 1.5497074738 eV
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xc energy contribution : 17.0666318866 eV
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x ensemble derivative : -4.6325565783 eV
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c ensemble derivative : 0.2351054657 eV
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xc ensemble derivative : -4.3974511126 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 8.179 seconds
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