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 0.001238 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 0.023943 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.011 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: RS51 *
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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: RVWN5 *
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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 | 3.2533267475 | -0.5974893308 | -0.0913941361 | 0.080955 | 2.000007 |
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| 2 | -0.7971224727 | -0.3868594626 | -0.0769080129 | 0.050007 | 2.000000 |
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| 3 | -0.8074278801 | -0.4344640443 | -0.0818320463 | 0.003528 | 2.000001 |
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| 4 | -0.8076885886 | -0.4265676290 | -0.0808559322 | 0.001142 | 2.000001 |
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| 5 | -0.8076997090 | -0.4280174885 | -0.0810142828 | 0.000023 | 2.000001 |
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| 6 | -0.8076997167 | -0.4280331077 | -0.0810156851 | 0.000001 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.9624450099 au
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Kinetic energy: 0.9966726318 au
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Potential energy: -2.9591176416 au
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-------------------------------------------------
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Two-electron energy: 0.4404595789 au
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Coulomb energy: 0.9495083718 au
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Exchange energy: -0.4280331077 au
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Correlation energy: -0.0810156851 au
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-------------------------------------------------
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Electronic energy: -1.5219854310 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8076997167 au
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-------------------------------------------------
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KS HOMO energy: -14.825862 eV
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KS LUMO energy: -1.692827 eV
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KS HOMO-LUMO gap: 13.133035 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 0.76207244 -0.40831999 0.23380456 0.40989193 0.00000000
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2 0.12529796 -0.67563263 0.16589403 5.15601802 0.00000000
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3 0.00497975 -2.13531309 -0.60752613 -4.75335662 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.03679073
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00847573
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6 0.02863523 0.03513217 0.01686668 -0.04858462 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.48647687
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207299
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9 -0.00933476 0.08288374 0.04901095 0.90364776 0.00000000
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10 0.76207244 0.40831999 0.23380456 -0.40989193 0.00000000
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11 0.12529796 0.67563263 0.16589403 -5.15601802 0.00000000
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12 0.00497975 2.13531309 -0.60752613 4.75335662 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.03679073
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00847573
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15 -0.02863523 0.03513217 -0.01686668 -0.04858462 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.48647687
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207299
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18 0.00933476 0.08288374 -0.04901095 0.90364776 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38742693 0.00000000 0.00000000 0.60551122
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2 0.00000000 -0.92551119 0.00000000 0.00000000 -29.06275504
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3 0.00000000 0.49391214 0.00000000 0.00000000 3.12579520
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4 0.00847573 0.00000000 0.00719624 -0.00156551 0.00000000
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5 0.03679073 0.00000000 -0.00156551 -0.00719624 0.00000000
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6 0.00000000 0.01803142 0.00000000 0.00000000 0.01104355
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7 0.11207299 0.00000000 -1.92865913 0.41957215 0.00000000
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8 0.48647687 0.00000000 0.41957215 1.92865913 0.00000000
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9 0.00000000 1.16337849 0.00000000 0.00000000 -7.23601099
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10 0.00000000 0.38742693 0.00000000 0.00000000 -0.60551122
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11 0.00000000 -0.92551119 0.00000000 0.00000000 29.06275503
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12 0.00000000 0.49391214 0.00000000 0.00000000 -3.12579520
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13 0.00847573 0.00000000 -0.00719624 0.00156551 0.00000000
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14 0.03679073 0.00000000 0.00156551 0.00719624 0.00000000
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15 0.00000000 -0.01803142 0.00000000 0.00000000 0.01104355
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16 0.11207299 0.00000000 1.92865913 -0.41957216 0.00000000
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17 0.48647687 0.00000000 -0.41957216 -1.92865913 0.00000000
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18 0.00000000 -1.16337849 0.00000000 0.00000000 -7.23601099
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11 12 13 14 15
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1 -1.30818218 -1.59851060 0.00000000 0.00000000 0.71732750
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2 0.60255090 -26.14386353 0.00000000 0.00000000 -0.42862093
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3 -0.20741443 0.80505330 0.00000000 0.00000000 0.15134266
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4 0.00000000 0.00000000 0.08873426 -0.66271651 0.00000000
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5 0.00000000 0.00000000 0.66271651 0.08873426 0.00000000
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6 -0.01787030 0.42600790 0.00000000 0.00000000 -0.76288504
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7 0.00000000 0.00000000 -0.04362509 0.32581631 0.00000000
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8 0.00000000 0.00000000 -0.32581631 -0.04362509 0.00000000
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9 1.04028566 -7.37244545 0.00000000 0.00000000 0.48336424
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10 -1.30818218 1.59851060 0.00000000 0.00000000 0.71732750
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11 0.60255092 26.14386353 0.00000000 0.00000000 -0.42862093
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12 -0.20741443 -0.80505330 0.00000000 0.00000000 0.15134266
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13 0.00000000 0.00000000 0.08873426 -0.66271651 0.00000000
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14 0.00000000 0.00000000 0.66271651 0.08873426 0.00000000
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15 0.01787031 0.42600790 0.00000000 0.00000000 0.76288504
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16 0.00000000 0.00000000 -0.04362509 0.32581631 0.00000000
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17 0.00000000 0.00000000 -0.32581631 -0.04362509 0.00000000
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18 -1.04028566 -7.37244545 0.00000000 0.00000000 -0.48336424
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16 17 18
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1 0.00000000 0.00000000 -4.39571502
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2 0.00000000 0.00000000 8.30429120
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3 0.00000000 0.00000000 -0.46034673
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4 -1.06703347 0.06941358 0.00000000
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5 0.06941358 1.06703347 0.00000000
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6 0.00000000 0.00000000 -2.16867390
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7 0.78503117 -0.05106853 0.00000000
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8 -0.05106853 -0.78503117 0.00000000
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9 0.00000000 0.00000000 2.25617306
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10 0.00000000 0.00000000 4.39571502
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11 0.00000000 0.00000000 -8.30429120
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12 0.00000000 0.00000000 0.46034673
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13 1.06703347 -0.06941358 0.00000000
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14 -0.06941358 -1.06703347 0.00000000
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15 0.00000000 0.00000000 -2.16867390
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16 -0.78503117 0.05106853 0.00000000
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17 0.05106853 0.78503117 0.00000000
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18 0.00000000 0.00000000 2.25617306
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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 -0.54484039
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2 -0.06221024
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3 -0.02208349
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4 0.05043428
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5 0.07590332
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6 0.07590332
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7 0.22903599
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8 0.27779879
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9 0.27779879
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10 0.36018082
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11 0.43928273
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12 0.87179989
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13 1.15666540
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14 1.15666540
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15 1.60273866
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16 1.78149690
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17 1.78149690
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18 3.15632732
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8076997167 au
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GIC Ensemble energy: -0.6820489978 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: 1.2387887299 au
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Kinetic energy state 2: 0.5931458016 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: -3.7745453866 au
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Potential energy state 2: -1.6000714000 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: 1.4007903630 au
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Hartree energy state 2: 0.5324403034 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: -0.5784462588 au
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Exchange energy state 2: -0.1773445226 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: -0.0951583914 au
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Correlation energy state 2: -0.0574445080 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: 0.0000000000 au
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c ensemble derivative state 1: 0.0000000000 au
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xc ensemble derivative state 1: 0.0000000000 au
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x ensemble derivative state 2: 0.0000000000 au
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c ensemble derivative state 2: 0.0000000000 au
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xc ensemble derivative state 2: 0.0000000000 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: -1.0942852296 au
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Individual energy state 2: 0.0050113886 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0992966182 au
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x energy contribution : 0.4011017362 au
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c energy contribution : 0.0377138834 au
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xc energy contribution : 0.4388156197 au
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x ensemble derivative : 0.0000000000 au
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c ensemble derivative : 0.0000000000 au
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xc ensemble derivative : 0.0000000000 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 29.9133846292 eV
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x energy contribution : 10.9145341772 eV
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c energy contribution : 1.0262470408 eV
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xc energy contribution : 11.9407812180 eV
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x ensemble derivative : 0.0000000000 eV
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c ensemble derivative : 0.0000000000 eV
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xc ensemble derivative : 0.0000000000 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 4.515 seconds
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