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 0.87500000
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2 0.12500000
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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 0.000723 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 0.015886 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 | 4.5552028648 | -0.8490183024 | -0.0965725235 | 0.102633 | 2.000009 |
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| 2 | -1.0124686579 | -0.4523696918 | -0.0751962294 | 0.106744 | 2.000000 |
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| 3 | -1.0344423482 | -0.4847452795 | -0.0776717360 | 0.061680 | 2.000001 |
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| 4 | -1.0452064872 | -0.5282987143 | -0.0808826703 | 0.000212 | 2.000001 |
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| 5 | -1.0452071344 | -0.5286933235 | -0.0809176049 | 0.000176 | 2.000001 |
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| 6 | -1.0452072063 | -0.5285731153 | -0.0809085942 | 0.000008 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.3072446502 au
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Kinetic energy: 1.0490768931 au
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Potential energy: -3.3563215433 au
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-------------------------------------------------
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Two-electron energy: 0.5477517296 au
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Coulomb energy: 1.1572334390 au
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Exchange energy: -0.5285731153 au
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Correlation energy: -0.0809085942 au
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-------------------------------------------------
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Electronic energy: -1.7594929206 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0452072063 au
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-------------------------------------------------
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KS HOMO energy: -12.176025 eV
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KS LUMO energy: -0.760582 eV
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KS HOMO-LUMO gap: 11.415442 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 0.72114874 0.28184529 -0.20883049 0.40909393 0.00000000
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2 0.15102282 -0.17298976 -0.22899846 6.40328100 0.00000000
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3 0.00915175 3.03671417 0.63578951 -4.36583457 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01298590
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02122638
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6 0.02157262 -0.02374417 -0.01454015 -0.05299038 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.26377794
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.43116395
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9 -0.00922052 -0.21695789 -0.01232513 1.15563353 0.00000000
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10 0.72114874 -0.28184529 -0.20883049 -0.40909394 0.00000000
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11 0.15102282 0.17298976 -0.22899846 -6.40328100 0.00000000
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12 0.00915175 -3.03671417 0.63578951 4.36583457 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01298590
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02122638
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15 -0.02157262 -0.02374417 0.01454015 -0.05299038 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.26377794
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.43116395
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18 0.00922052 -0.21695789 0.01232513 1.15563353 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37306685 0.00000000 0.00000000 0.55793342
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2 0.00000000 -0.89382632 0.00000000 0.00000000 -29.77873748
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3 0.00000000 0.45618483 0.00000000 0.00000000 2.95845439
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4 0.02122638 0.00000000 0.01408344 0.00008426 0.00000000
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5 0.01298590 0.00000000 -0.00008426 0.01408344 0.00000000
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6 0.00000000 0.00996161 0.00000000 0.00000000 0.01994704
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7 0.43116395 0.00000000 -1.97863878 -0.01183828 0.00000000
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8 0.26377794 0.00000000 0.01183828 -1.97863878 0.00000000
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9 0.00000000 1.20882084 0.00000000 0.00000000 -7.47726824
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10 0.00000000 0.37306685 0.00000000 0.00000000 -0.55793342
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11 0.00000000 -0.89382632 0.00000000 0.00000000 29.77873748
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12 0.00000000 0.45618483 0.00000000 0.00000000 -2.95845439
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13 0.02122638 0.00000000 -0.01408344 -0.00008426 0.00000000
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14 0.01298590 0.00000000 0.00008426 -0.01408344 0.00000000
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15 0.00000000 -0.00996161 0.00000000 0.00000000 0.01994704
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16 0.43116395 0.00000000 1.97863878 0.01183828 0.00000000
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17 0.26377794 0.00000000 -0.01183828 1.97863878 0.00000000
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18 0.00000000 -1.20882084 0.00000000 0.00000000 -7.47726824
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11 12 13 14 15
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1 -1.34872630 -1.58791372 0.00000000 0.00000000 0.69965048
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2 0.63163169 -25.11515597 0.00000000 0.00000000 -0.41646441
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3 -0.21250502 0.73762574 0.00000000 0.00000000 0.14632941
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4 0.00000000 0.00000000 -0.29583223 -0.60029695 0.00000000
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5 0.00000000 0.00000000 -0.60029695 0.29583223 0.00000000
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6 -0.01532707 0.44954155 0.00000000 0.00000000 -0.76336858
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7 0.00000000 0.00000000 0.14103873 0.28619301 0.00000000
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8 0.00000000 0.00000000 0.28619301 -0.14103873 0.00000000
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9 0.99229121 -7.10682029 0.00000000 0.00000000 0.47502353
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10 -1.34872630 1.58791372 0.00000000 0.00000000 0.69965048
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11 0.63163169 25.11515597 0.00000000 0.00000000 -0.41646441
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12 -0.21250502 -0.73762574 0.00000000 0.00000000 0.14632941
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13 0.00000000 0.00000000 -0.29583223 -0.60029695 0.00000000
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14 0.00000000 0.00000000 -0.60029695 0.29583223 0.00000000
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15 0.01532707 0.44954155 0.00000000 0.00000000 0.76336858
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16 0.00000000 0.00000000 0.14103873 0.28619301 0.00000000
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17 0.00000000 0.00000000 0.28619301 -0.14103873 0.00000000
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18 -0.99229121 -7.10682029 0.00000000 0.00000000 -0.47502353
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16 17 18
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1 0.00000000 0.00000000 -4.41580942
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2 0.00000000 0.00000000 8.09761608
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3 0.00000000 0.00000000 -0.45376000
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4 1.06891454 0.02561760 0.00000000
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5 -0.02561760 1.06891454 0.00000000
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6 0.00000000 0.00000000 -2.16390588
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7 -0.77404978 -0.01855088 0.00000000
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8 0.01855088 -0.77404978 0.00000000
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9 0.00000000 0.00000000 2.19717506
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10 0.00000000 0.00000000 4.41580942
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11 0.00000000 0.00000000 -8.09761608
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12 0.00000000 0.00000000 0.45376000
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13 -1.06891454 -0.02561760 0.00000000
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14 0.02561760 -1.06891454 0.00000000
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15 0.00000000 0.00000000 -2.16390588
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16 0.77404978 0.01855088 0.00000000
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17 -0.01855088 0.77404978 0.00000000
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18 0.00000000 0.00000000 2.19717506
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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 -0.44746065
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2 -0.02795089
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3 -0.00296618
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4 0.07908953
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5 0.11717223
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6 0.11717223
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7 0.26567984
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8 0.31365029
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9 0.31365029
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10 0.39873956
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11 0.48854404
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12 0.93678927
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13 1.24127153
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14 1.24127153
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15 1.68650500
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16 1.85879888
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17 1.85879888
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18 3.24495168
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0452072063 au
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GIC Ensemble energy: -0.9754009487 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: 1.1450262439 au
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Kinetic energy state 2: 0.3774314378 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: -3.6582492721 au
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Potential energy state 2: -1.2428274420 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: 1.3423851330 au
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Hartree energy state 2: 0.4199680514 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: -0.5967553645 au
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Exchange energy state 2: -0.0512973709 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: -0.0868221629 au
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Correlation energy state 2: -0.0398600216 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: 0.0201442781 au
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c ensemble derivative state 1: -0.0010112516 au
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xc ensemble derivative state 1: 0.0191330265 au
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x ensemble derivative state 2: -0.1410099466 au
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c ensemble derivative state 2: 0.0070787613 au
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xc ensemble derivative state 2: -0.1339311853 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: -1.1209966819 au
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Individual energy state 2: 0.0437691836 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1647658655 au
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x energy contribution : 0.5454579936 au
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c energy contribution : 0.0469621414 au
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xc energy contribution : 0.5924201350 au
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x ensemble derivative : -0.1611542247 au
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c ensemble derivative : 0.0080900129 au
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xc ensemble derivative : -0.1530642118 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 31.6948935904 eV
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x energy contribution : 14.8426680223 eV
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c energy contribution : 1.2779049568 eV
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xc energy contribution : 16.1205729791 eV
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x ensemble derivative : -4.3852298167 eV
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c ensemble derivative : 0.2201404637 eV
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xc ensemble derivative : -4.1650893530 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.859 seconds
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