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 0.62500000
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2 0.37500000
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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 0.000785 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 0.016396 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 | 3.2062421018 | -0.6685092394 | -0.0674920054 | 0.081471 | 2.000007 |
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| 2 | -0.8297057737 | -0.4453169261 | -0.0588980575 | 0.047018 | 2.000000 |
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| 3 | -0.8384225960 | -0.4956152637 | -0.0619212350 | 0.003970 | 2.000001 |
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| 4 | -0.8386734745 | -0.4868963729 | -0.0612945363 | 0.001068 | 2.000001 |
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| 5 | -0.8386812705 | -0.4882398022 | -0.0613781903 | 0.000023 | 2.000001 |
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| 6 | -0.8386812820 | -0.4882734577 | -0.0613799055 | 0.000000 | 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: -1.9737331714 au
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Kinetic energy: 1.0282262452 au
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Potential energy: -3.0019594165 au
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-------------------------------------------------
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Two-electron energy: 0.4207661751 au
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Coulomb energy: 0.9704195383 au
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Exchange energy: -0.4882734577 au
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Correlation energy: -0.0613799055 au
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-------------------------------------------------
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Electronic energy: -1.5529669963 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8386812820 au
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-------------------------------------------------
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KS HOMO energy: -15.288860 eV
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KS LUMO energy: -1.858669 eV
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KS HOMO-LUMO gap: 13.430191 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 -0.77265221 0.43563662 0.23670142 0.41022161 0.00000000
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2 -0.11907969 0.69688838 0.15425546 4.90650789 0.00000000
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3 -0.00462718 1.98253175 -0.60199199 -4.79640967 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461737
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02110160
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6 -0.02935690 -0.03760741 0.01727631 -0.04833056 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.42509354
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.25912298
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9 0.01118851 -0.08854094 0.05759014 0.85505591 0.00000000
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10 -0.77265221 -0.43563662 0.23670142 -0.41022161 0.00000000
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11 -0.11907969 -0.69688838 0.15425546 -4.90650789 0.00000000
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12 -0.00462718 -1.98253175 -0.60199199 4.79640967 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461737
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02110160
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15 0.02935690 -0.03760741 -0.01727631 -0.04833056 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.42509354
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.25912298
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18 -0.01118851 -0.08854094 -0.05759014 0.85505591 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38952574 0.00000000 0.00000000 0.61612816
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2 0.00000000 -0.93085494 0.00000000 0.00000000 -28.85438440
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3 0.00000000 0.50112162 0.00000000 0.00000000 3.15585352
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4 -0.02110160 0.00000000 -0.00538133 0.00222735 0.00000000
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5 -0.03461737 0.00000000 0.00222735 0.00538133 0.00000000
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6 0.00000000 0.01955591 0.00000000 0.00000000 0.00854821
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7 -0.25912298 0.00000000 1.82267663 -0.75441100 0.00000000
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8 -0.42509354 0.00000000 -0.75441100 -1.82267663 0.00000000
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9 0.00000000 1.15451207 0.00000000 0.00000000 -7.16844813
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10 0.00000000 0.38952574 0.00000000 0.00000000 -0.61612816
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11 0.00000000 -0.93085494 0.00000000 0.00000000 28.85438440
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12 0.00000000 0.50112162 0.00000000 0.00000000 -3.15585352
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13 -0.02110160 0.00000000 0.00538133 -0.00222735 0.00000000
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14 -0.03461737 0.00000000 -0.00222735 -0.00538133 0.00000000
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15 0.00000000 -0.01955591 0.00000000 0.00000000 0.00854821
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16 -0.25912298 0.00000000 -1.82267663 0.75441100 0.00000000
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17 -0.42509354 0.00000000 0.75441100 1.82267663 0.00000000
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18 0.00000000 -1.15451207 0.00000000 0.00000000 -7.16844813
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11 12 13 14 15
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1 -1.29964042 1.59948761 0.00000000 0.00000000 0.71944663
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2 0.59704821 26.40440062 0.00000000 0.00000000 -0.43086271
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3 -0.20556200 -0.82219991 0.00000000 0.00000000 0.15229236
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4 0.00000000 0.00000000 -0.26478286 -0.61379046 0.00000000
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5 0.00000000 0.00000000 -0.61379046 0.26478286 0.00000000
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6 -0.01792947 -0.42046172 0.00000000 0.00000000 -0.76280950
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7 0.00000000 0.00000000 0.13103230 0.30374465 0.00000000
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8 0.00000000 0.00000000 0.30374465 -0.13103230 0.00000000
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9 1.04873688 7.43934626 0.00000000 0.00000000 0.48537096
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10 -1.29964042 -1.59948761 0.00000000 0.00000000 0.71944663
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11 0.59704821 -26.40440062 0.00000000 0.00000000 -0.43086271
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12 -0.20556200 0.82219991 0.00000000 0.00000000 0.15229236
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13 0.00000000 0.00000000 -0.26478286 -0.61379046 0.00000000
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14 0.00000000 0.00000000 -0.61379046 0.26478286 0.00000000
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15 0.01792947 -0.42046172 0.00000000 0.00000000 0.76280950
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16 0.00000000 0.00000000 0.13103230 0.30374465 0.00000000
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17 0.00000000 0.00000000 0.30374465 -0.13103230 0.00000000
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18 -1.04873688 7.43934626 0.00000000 0.00000000 -0.48537096
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16 17 18
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1 0.00000000 0.00000000 -4.39122894
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2 0.00000000 0.00000000 8.35585062
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3 0.00000000 0.00000000 -0.46171931
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4 -1.05953288 0.14418413 0.00000000
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5 0.14418413 1.05953288 0.00000000
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6 0.00000000 0.00000000 -2.16973146
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7 0.78232271 -0.10646062 0.00000000
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8 -0.10646062 -0.78232271 0.00000000
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9 0.00000000 0.00000000 2.27092300
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10 0.00000000 0.00000000 4.39122894
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11 0.00000000 0.00000000 -8.35585062
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12 0.00000000 0.00000000 0.46171931
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13 1.05953288 -0.14418413 0.00000000
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14 -0.14418413 -1.05953288 0.00000000
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15 0.00000000 0.00000000 -2.16973146
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16 -0.78232271 0.10646062 0.00000000
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17 0.10646062 0.78232271 0.00000000
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18 0.00000000 0.00000000 2.27092300
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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 -0.56185526
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2 -0.06830483
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3 -0.02343450
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4 0.04668308
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5 0.07257323
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6 0.07257323
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7 0.22389996
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8 0.27454182
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9 0.27454182
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10 0.35511853
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11 0.43363469
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12 0.85974650
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13 1.14412097
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14 1.14412097
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15 1.58757366
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16 1.76885951
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17 1.76885951
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18 3.13846780
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8386812820 au
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GIC Ensemble energy: -0.7173762826 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: 1.2597790861 au
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Kinetic energy state 2: 0.6423048436 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: -3.7991800135 au
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Potential energy state 2: -1.6732584216 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
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|
|
-------------------------------------------------
|
||
|
|
Hartree energy state 1: 1.4127720514 au
|
||
|
|
Hartree energy state 2: 0.5570141638 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.6533467178 au
|
||
|
|
Exchange energy state 2: -0.2131513574 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0704197783 au
|
||
|
|
Correlation energy state 2: -0.0466822664 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0518715716 au
|
||
|
|
c ensemble derivative state 1: -0.0026351225 au
|
||
|
|
xc ensemble derivative state 1: 0.0492364492 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.0864526194 au
|
||
|
|
c ensemble derivative state 2: 0.0043918708 au
|
||
|
|
xc ensemble derivative state 2: -0.0820607486 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.0868732086 au
|
||
|
|
Individual energy state 2: -0.1015480725 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 0.9853251362 au
|
||
|
|
|
||
|
|
x energy contribution : 0.4401953604 au
|
||
|
|
c energy contribution : 0.0237375118 au
|
||
|
|
xc energy contribution : 0.4639328723 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1383241910 au
|
||
|
|
c ensemble derivative : 0.0070269933 au
|
||
|
|
xc ensemble derivative : -0.1312971977 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 26.8120626360 eV
|
||
|
|
|
||
|
|
x energy contribution : 11.9783258773 eV
|
||
|
|
c energy contribution : 0.6459305979 eV
|
||
|
|
xc energy contribution : 12.6242564752 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -3.7639929575 eV
|
||
|
|
c ensemble derivative : 0.1912142265 eV
|
||
|
|
xc ensemble derivative : -3.5727787310 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 7.681 seconds
|
||
|
|
|