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 0.65000000
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2 0.35000000
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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 0.000745 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 0.016602 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 | 3.3365687395 | -0.6859952117 | -0.0699853582 | 0.083718 | 2.000007 |
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| 2 | -0.8505253024 | -0.4448148661 | -0.0602719187 | 0.052071 | 2.000000 |
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| 3 | -0.8609542081 | -0.4950940287 | -0.0634042736 | 0.001010 | 2.000001 |
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| 4 | -0.8610923169 | -0.4899476361 | -0.0629749346 | 0.000932 | 2.000001 |
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| 5 | -0.8610981549 | -0.4911082687 | -0.0630495221 | 0.000019 | 2.000001 |
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| 6 | -0.8610981613 | -0.4911138249 | -0.0630495114 | 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: -2.0056536564 au
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Kinetic energy: 1.0279464576 au
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Potential energy: -3.0336001140 au
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-------------------------------------------------
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Two-electron energy: 0.4302697808 au
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Coulomb energy: 0.9844331170 au
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Exchange energy: -0.4911138249 au
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Correlation energy: -0.0630495114 au
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-------------------------------------------------
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Electronic energy: -1.5753838756 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8610981613 au
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-------------------------------------------------
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KS HOMO energy: -15.024925 eV
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KS LUMO energy: -1.764888 eV
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KS HOMO-LUMO gap: 13.260037 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 -0.76833723 -0.42113934 0.23380515 0.41145716 0.00000000
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2 -0.12190074 -0.64528808 0.16088791 5.03558528 0.00000000
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3 -0.00484343 -2.07546996 -0.60508689 -4.76967614 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00808372
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03830202
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6 -0.02867115 0.03640332 0.01696330 -0.04883446 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.10294886
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.48778889
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9 0.01094251 0.09491037 0.05425872 0.87985790 0.00000000
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10 -0.76833723 0.42113934 0.23380515 -0.41145716 0.00000000
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11 -0.12190074 0.64528808 0.16088791 -5.03558528 0.00000000
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12 -0.00484343 2.07546996 -0.60508689 4.76967614 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00808372
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.03830202
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15 0.02867115 0.03640332 -0.01696330 -0.04883446 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.10294886
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.48778889
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18 -0.01094251 0.09491037 -0.05425872 0.87985790 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.38758629 0.00000000 0.00000000 0.61096856
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2 0.00000000 0.92763061 0.00000000 0.00000000 -28.94754846
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3 0.00000000 -0.49722001 0.00000000 0.00000000 3.13877638
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4 -0.03830202 0.00000000 -0.00642756 0.00156868 0.00000000
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5 0.00808372 0.00000000 0.00156868 0.00642756 0.00000000
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6 0.00000000 -0.01862895 0.00000000 0.00000000 0.00953793
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7 -0.48778889 0.00000000 1.91695458 -0.46784288 0.00000000
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8 0.10294886 0.00000000 -0.46784288 -1.91695458 0.00000000
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9 0.00000000 -1.16011498 0.00000000 0.00000000 -7.19874540
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10 0.00000000 -0.38758629 0.00000000 0.00000000 -0.61096856
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11 0.00000000 0.92763061 0.00000000 0.00000000 28.94754846
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12 0.00000000 -0.49722001 0.00000000 0.00000000 -3.13877638
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13 -0.03830202 0.00000000 0.00642756 -0.00156868 0.00000000
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14 0.00808372 0.00000000 -0.00156868 -0.00642756 0.00000000
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15 0.00000000 0.01862895 0.00000000 0.00000000 0.00953793
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16 -0.48778889 0.00000000 -1.91695458 0.46784288 0.00000000
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17 0.10294886 0.00000000 0.46784288 1.91695458 0.00000000
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18 0.00000000 1.16011498 0.00000000 0.00000000 -7.19874540
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11 12 13 14 15
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1 -1.30425683 1.59876573 0.00000000 0.00000000 0.71770608
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2 0.60071365 26.28685531 0.00000000 0.00000000 -0.42950522
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3 -0.20635388 -0.81412240 0.00000000 0.00000000 0.15173684
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4 0.00000000 0.00000000 -0.09077231 -0.66235967 0.00000000
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5 0.00000000 0.00000000 -0.66235967 0.09077231 0.00000000
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6 -0.01778104 -0.42316166 0.00000000 0.00000000 -0.76286928
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7 0.00000000 0.00000000 0.04477338 0.32670841 0.00000000
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8 0.00000000 0.00000000 0.32670841 -0.04477338 0.00000000
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9 1.04320474 7.40917165 0.00000000 0.00000000 0.48432149
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10 -1.30425683 -1.59876573 0.00000000 0.00000000 0.71770608
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11 0.60071365 -26.28685531 0.00000000 0.00000000 -0.42950522
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12 -0.20635388 0.81412240 0.00000000 0.00000000 0.15173684
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13 0.00000000 0.00000000 -0.09077231 -0.66235967 0.00000000
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14 0.00000000 0.00000000 -0.66235967 0.09077231 0.00000000
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15 0.01778104 -0.42316166 0.00000000 0.00000000 0.76286928
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16 0.00000000 0.00000000 0.04477338 0.32670841 0.00000000
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17 0.00000000 0.00000000 0.32670841 -0.04477338 0.00000000
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18 -1.04320474 7.40917165 0.00000000 0.00000000 -0.48432149
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16 17 18
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1 0.00000000 0.00000000 -4.39351082
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2 0.00000000 0.00000000 8.33155112
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3 0.00000000 0.00000000 -0.46096440
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4 1.06682443 0.07262762 0.00000000
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5 -0.07262762 1.06682443 0.00000000
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6 0.00000000 0.00000000 -2.16921164
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7 -0.78625176 -0.05352671 0.00000000
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8 0.05352671 -0.78625176 0.00000000
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9 0.00000000 0.00000000 2.26399093
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10 0.00000000 0.00000000 4.39351082
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11 0.00000000 0.00000000 -8.33155112
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12 0.00000000 0.00000000 0.46096440
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13 -1.06682443 -0.07262762 0.00000000
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14 0.07262762 -1.06682443 0.00000000
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15 0.00000000 0.00000000 -2.16921164
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16 0.78625176 0.05352671 0.00000000
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17 -0.05352671 0.78625176 0.00000000
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18 0.00000000 0.00000000 2.26399093
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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 -0.55215581
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2 -0.06485843
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3 -0.02221824
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4 0.04853571
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5 0.07598455
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6 0.07598455
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7 0.22675770
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8 0.27735550
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9 0.27735550
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10 0.35830734
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11 0.43775329
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12 0.86570365
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13 1.15200091
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14 1.15200091
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15 1.59569740
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16 1.77618269
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17 1.77618269
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18 3.14737641
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8610981613 au
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GIC Ensemble energy: -0.7410694904 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: 1.2499584089 au
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Kinetic energy state 2: 0.6156385481 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: -3.7875782904 au
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Potential energy state 2: -1.6333549294 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: 1.4069014964 au
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Hartree energy state 2: 0.5431664191 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: -0.6490705916 au
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Exchange energy state 2: -0.1977655438 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: -0.0721199580 au
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Correlation energy state 2: -0.0465827716 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: 0.0490424297 au
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c ensemble derivative state 1: -0.0024826454 au
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xc ensemble derivative state 1: 0.0465597843 au
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x ensemble derivative state 2: -0.0910787981 au
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c ensemble derivative state 2: 0.0046106272 au
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xc ensemble derivative state 2: -0.0864681709 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: -1.0910634360 au
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Individual energy state 2: -0.0910807342 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 0.9999827018 au
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x energy contribution : 0.4513050478 au
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c energy contribution : 0.0255371864 au
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xc energy contribution : 0.4768422342 au
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x ensemble derivative : -0.1401212278 au
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c ensemble derivative : 0.0070932726 au
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xc ensemble derivative : -0.1330279553 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 27.2109153120 eV
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x energy contribution : 12.2806358689 eV
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c energy contribution : 0.6949022361 eV
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xc energy contribution : 12.9755381050 eV
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x ensemble derivative : -3.8128928202 eV
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c ensemble derivative : 0.1930177775 eV
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xc ensemble derivative : -3.6198750427 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.815 seconds
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