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 0.50000000
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2 0.50000000
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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 0.000966 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 0.030884 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.012 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 | 2.5688370645 | -0.5839002218 | -0.0562186323 | 0.095217 | 2.000005 |
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| 2 | -0.7188522387 | -0.4543596515 | -0.0525912412 | 0.024484 | 2.000000 |
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| 3 | -0.7213600189 | -0.4882918499 | -0.0541831528 | 0.006029 | 2.000001 |
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| 4 | -0.7217364826 | -0.4760582472 | -0.0535324364 | 0.001037 | 2.000001 |
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| 5 | -0.7217470059 | -0.4776772242 | -0.0536146560 | 0.000060 | 2.000001 |
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| 6 | -0.7217470459 | -0.4777681055 | -0.0536189205 | 0.000003 | 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: -1.8159775129 au
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Kinetic energy: 1.0366523621 au
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Potential energy: -2.8526298750 au
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-------------------------------------------------
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Two-electron energy: 0.3799447527 au
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Coulomb energy: 0.9113317787 au
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Exchange energy: -0.4777681055 au
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Correlation energy: -0.0536189205 au
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-------------------------------------------------
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Electronic energy: -1.4360327602 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7217470459 au
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-------------------------------------------------
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KS HOMO energy: -16.492397 eV
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KS LUMO energy: -2.301189 eV
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KS HOMO-LUMO gap: 14.191208 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 0.79223265 -0.50357786 0.25082452 0.40320349 0.00000000
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2 0.10603261 -0.86539920 0.12386562 4.32700062 0.00000000
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3 0.00400379 -1.57696572 -0.58760834 -4.88631430 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04585272
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01059235
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6 0.03234375 0.04306244 0.01885868 -0.04600540 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.48190299
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.11132350
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9 -0.01248276 0.07131259 0.07110786 0.74551477 0.00000000
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10 0.79223265 0.50357786 0.25082451 -0.40320349 0.00000000
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11 0.10603262 0.86539920 0.12386560 -4.32700062 0.00000000
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12 0.00400379 1.57696572 -0.58760834 4.88631430 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04585272
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01059235
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15 -0.03234375 0.04306243 -0.01885868 -0.04600540 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.48190298
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.11132350
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18 0.01248276 0.07131258 -0.07110786 0.74551477 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39973461 0.00000000 0.00000000 0.64013614
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2 0.00000000 -0.94556689 0.00000000 0.00000000 -28.38895789
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3 0.00000000 0.51881399 0.00000000 0.00000000 3.23461442
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4 -0.01059235 0.00000000 -0.00188695 0.00030290 0.00000000
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5 -0.04585272 0.00000000 0.00030290 0.00188695 0.00000000
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6 0.00000000 0.02397074 0.00000000 0.00000000 0.00397358
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7 -0.11132350 0.00000000 1.94483386 -0.31219396 0.00000000
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8 -0.48190299 0.00000000 -0.31219396 -1.94483386 0.00000000
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9 0.00000000 1.12662430 0.00000000 0.00000000 -7.01902549
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10 0.00000000 0.39973461 0.00000000 0.00000000 -0.64013614
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11 0.00000000 -0.94556691 0.00000000 0.00000000 28.38895789
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12 0.00000000 0.51881399 0.00000000 0.00000000 -3.23461442
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13 -0.01059235 0.00000000 0.00188695 -0.00030290 0.00000000
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14 -0.04585272 0.00000000 -0.00030290 -0.00188695 0.00000000
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15 0.00000000 -0.02397074 0.00000000 0.00000000 0.00397358
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16 -0.11132350 0.00000000 -1.94483386 0.31219396 0.00000000
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17 -0.48190298 0.00000000 0.31219396 1.94483386 0.00000000
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18 0.00000000 -1.12662430 0.00000000 0.00000000 -7.01902549
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11 12 13 14 15
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1 -1.27766158 1.60151485 0.00000000 0.00000000 -0.72709393
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2 0.57854324 26.96248131 0.00000000 0.00000000 0.43724154
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3 -0.20130761 -0.86165166 0.00000000 0.00000000 -0.15490331
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4 0.00000000 0.00000000 0.12659690 -0.65593513 0.00000000
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5 0.00000000 0.00000000 0.65593513 0.12659690 0.00000000
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6 -0.01829582 -0.40765760 0.00000000 0.00000000 0.76251651
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7 0.00000000 0.00000000 -0.06360597 0.32956090 0.00000000
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8 0.00000000 0.00000000 -0.32956090 -0.06360597 0.00000000
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9 1.07546056 7.58227603 0.00000000 0.00000000 -0.49057521
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10 -1.27766159 -1.60151486 0.00000000 0.00000000 -0.72709393
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11 0.57854334 -26.96248131 0.00000000 0.00000000 0.43724154
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12 -0.20130762 0.86165166 0.00000000 0.00000000 -0.15490331
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13 0.00000000 0.00000000 0.12659690 -0.65593513 0.00000000
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14 0.00000000 0.00000000 0.65593513 0.12659690 0.00000000
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15 0.01829582 -0.40765760 0.00000000 0.00000000 -0.76251651
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16 0.00000000 0.00000000 -0.06360597 0.32956090 0.00000000
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17 0.00000000 0.00000000 -0.32956090 -0.06360597 0.00000000
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18 -1.07546059 7.58227603 0.00000000 0.00000000 0.49057521
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16 17 18
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1 0.00000000 0.00000000 -4.38042684
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2 0.00000000 0.00000000 8.47156452
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3 0.00000000 0.00000000 -0.46532171
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4 1.06729373 0.06567614 0.00000000
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5 -0.06567614 1.06729373 0.00000000
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6 0.00000000 0.00000000 -2.17213594
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7 -0.79524226 -0.04893540 0.00000000
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8 0.04893540 -0.79524226 0.00000000
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9 0.00000000 0.00000000 2.30392415
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10 0.00000000 0.00000000 4.38042684
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11 0.00000000 0.00000000 -8.47156452
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12 0.00000000 0.00000000 0.46532171
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13 -1.06729373 -0.06567614 0.00000000
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14 0.06567614 -1.06729373 0.00000000
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15 0.00000000 0.00000000 -2.17213594
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16 0.79524226 0.04893540 0.00000000
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17 -0.04893540 0.79524226 0.00000000
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18 0.00000000 0.00000000 2.30392415
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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 -0.60608440
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2 -0.08456713
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3 -0.02809437
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4 0.03997746
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5 0.05777177
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6 0.05777177
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7 0.21238583
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8 0.26281805
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9 0.26281805
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10 0.34151250
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11 0.41597907
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12 0.83379459
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13 1.10908090
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14 1.10908090
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15 1.55109740
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16 1.73571659
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17 1.73571659
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18 3.09795191
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7217470459 au
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GIC Ensemble energy: -0.6029451439 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: 1.3043495250 au
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Kinetic energy state 2: 0.7689551992 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: -3.8507817199 au
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Potential energy state 2: -1.8544780301 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: 1.4389882551 au
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Hartree energy state 2: 0.6215889470 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: -0.6695477680 au
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Exchange energy state 2: -0.2859884431 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: -0.0618133118 au
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Correlation energy state 2: -0.0457343698 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: 0.0653595678 au
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c ensemble derivative state 1: -0.0033900094 au
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xc ensemble derivative state 1: 0.0619695585 au
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x ensemble derivative state 2: -0.0653595678 au
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c ensemble derivative state 2: 0.0033900094 au
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xc ensemble derivative state 2: -0.0619695585 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: -1.0625497468 au
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Individual energy state 2: -0.1433405410 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 0.9192092058 au
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x energy contribution : 0.3835593249 au
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c energy contribution : 0.0160789419 au
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xc energy contribution : 0.3996382668 au
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x ensemble derivative : -0.1307191357 au
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c ensemble derivative : 0.0067800188 au
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xc ensemble derivative : -0.1239391169 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 25.0129565327 eV
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x energy contribution : 10.4371808502 eV
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c energy contribution : 0.4375302961 eV
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xc energy contribution : 10.8747111463 eV
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x ensemble derivative : -3.5570488606 eV
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c ensemble derivative : 0.1844937075 eV
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xc ensemble derivative : -3.3725551531 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.568 seconds
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