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 0.57500000
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2 0.42500000
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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 0.000760 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 0.015942 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 3.0259856228 | -0.6398173534 | -0.0629410011 | 0.076471 | 2.000006 |
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| 2 | -0.7865428960 | -0.4470172943 | -0.0562355544 | 0.039029 | 2.000000 |
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| 3 | -0.7925395564 | -0.4919109079 | -0.0587279220 | 0.004310 | 2.000001 |
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| 4 | -0.7928273473 | -0.4815126928 | -0.0580631138 | 0.001314 | 2.000001 |
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| 5 | -0.7928401413 | -0.4832432086 | -0.0581635234 | 0.000066 | 2.000001 |
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| 6 | -0.7928401848 | -0.4833377713 | -0.0581686515 | 0.000001 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.9103415061 au
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Kinetic energy: 1.0302383927 au
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Potential energy: -2.9405798988 au
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-------------------------------------------------
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Two-electron energy: 0.4032156071 au
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Coulomb energy: 0.9447220299 au
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Exchange energy: -0.4833377713 au
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Correlation energy: -0.0581686515 au
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-------------------------------------------------
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Electronic energy: -1.5071258990 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7928401848 au
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-------------------------------------------------
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KS HOMO energy: -15.792195 eV
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KS LUMO energy: -2.040170 eV
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KS HOMO-LUMO gap: 13.752025 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 -0.78085819 0.46370358 0.24242424 0.40750797 0.00000000
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2 -0.11365452 0.78055294 0.14155834 4.66206581 0.00000000
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3 -0.00429541 1.80870505 -0.59602263 -4.84035669 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04105671
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01356493
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6 -0.03064582 -0.03989468 0.01791018 -0.04735749 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47143773
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.15576067
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9 0.01169348 -0.07904814 0.06358712 0.80851683 0.00000000
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10 -0.78086035 -0.46370099 0.24242956 -0.40750579 0.00000000
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11 -0.11365354 -0.78055294 0.14156863 -4.66206676 0.00000000
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12 -0.00429542 -1.80870824 -0.59602651 4.84035541 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04105694
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01356501
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15 0.03064562 -0.03989513 -0.01790972 -0.04735785 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.47144266
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.15576230
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18 -0.01169410 -0.07905066 -0.06358685 0.80851492 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39351847 0.00000000 0.00000000 -0.62607657
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2 0.00000000 -0.93702505 0.00000000 0.00000000 28.66807963
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3 0.00000000 0.50855017 0.00000000 0.00000000 -3.18858352
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4 -0.01356493 0.00000000 0.00383040 -0.00184330 0.00000000
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5 -0.04105671 0.00000000 -0.00184330 -0.00383040 0.00000000
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6 0.00000000 0.02136983 0.00000000 0.00000000 -0.00664843
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7 -0.15576067 0.00000000 -1.77647389 0.85489152 0.00000000
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8 -0.47143773 0.00000000 0.85489152 1.77647389 0.00000000
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9 0.00000000 1.14330613 0.00000000 0.00000000 7.10827433
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10 0.00000000 0.39352209 0.00000000 0.00000000 0.62608057
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11 0.00000000 -0.93700005 0.00000000 0.00000000 -28.66808169
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12 0.00000000 0.50854494 0.00000000 0.00000000 3.18858448
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13 -0.01356501 0.00000000 -0.00383050 0.00184335 0.00000000
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14 -0.04105694 0.00000000 0.00184335 0.00383050 0.00000000
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15 0.00000000 -0.02136952 0.00000000 0.00000000 -0.00664807
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16 -0.15576230 0.00000000 1.77647266 -0.85489093 0.00000000
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17 -0.47144266 0.00000000 -0.85489093 -1.77647266 0.00000000
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18 0.00000000 -1.14331213 0.00000000 0.00000000 7.10827804
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11 12 13 14 15
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1 -1.29062518 1.60061458 0.00000000 0.00000000 0.72273040
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2 0.58971896 26.63323830 0.00000000 0.00000000 -0.43350148
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3 -0.20391877 -0.83815460 0.00000000 0.00000000 0.15337135
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4 0.00000000 0.00000000 -0.12718258 -0.65608396 0.00000000
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5 0.00000000 0.00000000 -0.65608396 0.12718258 0.00000000
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6 -0.01815191 -0.41520257 0.00000000 0.00000000 -0.76268972
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7 0.00000000 0.00000000 0.06333625 0.32672636 0.00000000
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8 0.00000000 0.00000000 0.32672636 -0.06333625 0.00000000
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9 1.05964542 7.49802046 0.00000000 0.00000000 0.48746305
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10 -1.29062397 -1.60061353 0.00000000 0.00000000 0.72272588
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11 0.58960561 -26.63323920 0.00000000 0.00000000 -0.43350091
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12 -0.20390611 0.83815498 0.00000000 0.00000000 0.15337085
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13 0.00000000 0.00000000 -0.12718289 -0.65608557 0.00000000
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14 0.00000000 0.00000000 -0.65608557 0.12718289 0.00000000
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15 0.01815167 -0.41520312 0.00000000 0.00000000 0.76269083
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16 0.00000000 0.00000000 0.06333649 0.32672760 0.00000000
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17 0.00000000 0.00000000 0.32672760 -0.06333649 0.00000000
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18 -1.05961668 7.49802034 0.00000000 0.00000000 -0.48746292
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16 17 18
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1 0.00000000 0.00000000 -4.38678744
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2 0.00000000 0.00000000 8.40328522
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3 0.00000000 0.00000000 -0.46319418
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4 1.06028487 0.13860719 0.00000000
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5 -0.13860719 1.06028487 0.00000000
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6 0.00000000 0.00000000 -2.17073145
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7 -0.78574916 -0.10271813 0.00000000
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8 0.10271813 -0.78574916 0.00000000
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9 0.00000000 0.00000000 2.28445317
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10 0.00000000 0.00000000 4.38678782
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11 0.00000000 0.00000000 -8.40328540
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12 0.00000000 0.00000000 0.46319424
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13 -1.06028384 -0.13860706 0.00000000
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14 0.13860706 -1.06028384 0.00000000
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15 0.00000000 0.00000000 -2.17073095
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16 0.78574877 0.10271808 0.00000000
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17 -0.10271808 0.78574877 0.00000000
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18 0.00000000 0.00000000 2.28445296
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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 -0.58035246
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2 -0.07497488
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3 -0.02554567
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4 0.04355177
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5 0.06624414
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6 0.06624414
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7 0.21879449
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8 0.26943107
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9 0.26943107
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10 0.34925868
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11 0.42603703
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12 0.84866781
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13 1.12928791
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14 1.12928791
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15 1.57220802
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16 1.75497542
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17 1.75497542
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18 3.12151668
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7928401848 au
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GIC Ensemble energy: -0.6708536336 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: 1.2784904472 au
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Kinetic energy state 2: 0.6943679660 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: -3.8210527587 au
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Potential energy state 2: -1.7493519118 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Hartree energy state 1: 1.4238682474 au
|
||
|
|
Hartree energy state 2: 0.5838395230 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.6608964558 au
|
||
|
|
Exchange energy state 2: -0.2431113158 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0669949024 au
|
||
|
|
Correlation energy state 2: -0.0465742147 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0573807513 au
|
||
|
|
c ensemble derivative state 1: -0.0029379226 au
|
||
|
|
xc ensemble derivative state 1: 0.0544428287 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.0776327812 au
|
||
|
|
c ensemble derivative state 2: 0.0039748364 au
|
||
|
|
xc ensemble derivative state 2: -0.0736579447 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.0778568793 au
|
||
|
|
Individual energy state 2: -0.1202021837 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 0.9576546956 au
|
||
|
|
|
||
|
|
x energy contribution : 0.4177851400 au
|
||
|
|
c energy contribution : 0.0204206877 au
|
||
|
|
xc energy contribution : 0.4382058277 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1350135324 au
|
||
|
|
c ensemble derivative : 0.0069127590 au
|
||
|
|
xc ensemble derivative : -0.1281007735 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 26.0591115954 eV
|
||
|
|
|
||
|
|
x energy contribution : 11.3685127174 eV
|
||
|
|
c energy contribution : 0.5556752168 eV
|
||
|
|
xc energy contribution : 11.9241879342 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -3.6739053490 eV
|
||
|
|
c ensemble derivative : 0.1881057532 eV
|
||
|
|
xc ensemble derivative : -3.4857995958 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 7.636 seconds
|
||
|
|
|