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 0.92500000
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2 0.07500000
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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 0.001616 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 0.030051 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 | 4.8517148623 | -0.8657938680 | -0.1097633281 | 0.106365 | 2.000010 |
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| 2 | -1.0314831641 | -0.4410396700 | -0.0830740377 | 0.122831 | 2.000000 |
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| 3 | -1.0560608089 | -0.4712177003 | -0.0857753324 | 0.080188 | 2.000001 |
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| 4 | -1.0733710381 | -0.5243503059 | -0.0903059085 | 0.001329 | 2.000001 |
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| 5 | -1.0733803452 | -0.5257273462 | -0.0904305539 | 0.000176 | 2.000001 |
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| 6 | -1.0733804095 | -0.5256227099 | -0.0904220461 | 0.000004 | 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: -2.3775400812 au
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Kinetic energy: 1.0528220581 au
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Potential energy: -3.4303621393 au
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-------------------------------------------------
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Two-electron energy: 0.5898739573 au
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Coulomb energy: 1.2059187133 au
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Exchange energy: -0.5256227099 au
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Correlation energy: -0.0904220461 au
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-------------------------------------------------
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Electronic energy: -1.7876661238 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0733804095 au
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-------------------------------------------------
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KS HOMO energy: -11.295022 eV
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KS LUMO energy: -0.436643 eV
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KS HOMO-LUMO gap: 10.858379 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 -0.70525464 0.24905445 0.20506330 -0.39916277 0.00000000
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2 -0.16009203 -0.41519583 0.24709600 -6.79752576 0.00000000
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3 -0.01128303 3.25262831 -0.64345655 4.24716209 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01698364
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01161816
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6 -0.01966990 -0.02036079 0.01409310 0.05317637 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41886379
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.28653627
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9 0.00909030 -0.25555135 -0.00102458 -1.24084656 0.00000000
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10 -0.70525464 -0.24905445 0.20506330 0.39916277 0.00000000
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11 -0.16009203 0.41519583 0.24709600 6.79752576 0.00000000
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12 -0.01128303 -3.25262831 -0.64345655 -4.24716209 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01698364
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01161816
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15 0.01966990 -0.02036079 -0.01409310 0.05317637 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.41886379
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.28653627
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18 -0.00909030 -0.25555135 0.00102458 -1.24084656 0.00000000
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6 7 8 9 10
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1 0.00000000 0.36961729 0.00000000 0.00000000 0.54152399
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2 0.00000000 -0.88358470 0.00000000 0.00000000 -29.99641671
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3 0.00000000 0.44477947 0.00000000 0.00000000 2.90683935
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4 0.01161816 0.00000000 0.01594126 0.00327529 0.00000000
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5 0.01698364 0.00000000 -0.00327529 0.01594126 0.00000000
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6 0.00000000 0.00766434 0.00000000 0.00000000 0.02330295
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7 0.28653627 0.00000000 -1.93973758 -0.39853896 0.00000000
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8 0.41886379 0.00000000 0.39853896 -1.93973758 0.00000000
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9 0.00000000 1.22091973 0.00000000 0.00000000 -7.55277825
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10 0.00000000 0.36961729 0.00000000 0.00000000 -0.54152399
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11 0.00000000 -0.88358470 0.00000000 0.00000000 29.99641671
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12 0.00000000 0.44477947 0.00000000 0.00000000 -2.90683935
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13 0.01161816 0.00000000 -0.01594126 -0.00327529 0.00000000
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14 0.01698364 0.00000000 0.00327529 -0.01594126 0.00000000
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15 0.00000000 -0.00766434 0.00000000 0.00000000 0.02330295
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16 0.28653627 0.00000000 1.93973758 0.39853896 0.00000000
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17 0.41886379 0.00000000 -0.39853896 1.93973758 0.00000000
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18 0.00000000 -1.22091973 0.00000000 0.00000000 -7.55277825
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11 12 13 14 15
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1 -1.36117310 -1.58398088 0.00000000 0.00000000 0.69467528
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2 0.63923509 -24.76829812 0.00000000 0.00000000 -0.41297162
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3 -0.21448909 0.71604132 0.00000000 0.00000000 0.14487701
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4 0.00000000 0.00000000 -0.01040875 -0.66929856 0.00000000
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5 0.00000000 0.00000000 -0.66929856 0.01040875 0.00000000
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6 -0.01444396 0.45711483 0.00000000 0.00000000 -0.76347210
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7 0.00000000 0.00000000 0.00491064 0.31576176 0.00000000
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8 0.00000000 0.00000000 0.31576176 -0.00491064 0.00000000
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9 0.97860775 -7.01652951 0.00000000 0.00000000 0.47262263
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10 -1.36117310 1.58398088 0.00000000 0.00000000 0.69467528
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11 0.63923509 24.76829812 0.00000000 0.00000000 -0.41297162
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12 -0.21448909 -0.71604132 0.00000000 0.00000000 0.14487701
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13 0.00000000 0.00000000 -0.01040875 -0.66929856 0.00000000
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14 0.00000000 0.00000000 -0.66929856 0.01040875 0.00000000
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15 0.01444396 0.45711483 0.00000000 0.00000000 0.76347210
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16 0.00000000 0.00000000 0.00491064 0.31576176 0.00000000
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17 0.00000000 0.00000000 0.31576176 -0.00491064 0.00000000
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18 -0.97860775 -7.01652951 0.00000000 0.00000000 -0.47262263
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16 17 18
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1 0.00000000 0.00000000 -4.42214025
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2 0.00000000 0.00000000 8.03213749
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3 0.00000000 0.00000000 -0.45186250
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4 1.06107087 0.13151680 0.00000000
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5 -0.13151680 1.06107087 0.00000000
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6 0.00000000 0.00000000 -2.16231511
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7 -0.76436749 -0.09474123 0.00000000
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8 0.09474123 -0.76436749 0.00000000
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9 0.00000000 0.00000000 2.17839859
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10 0.00000000 0.00000000 4.42214025
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11 0.00000000 0.00000000 -8.03213749
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12 0.00000000 0.00000000 0.45186250
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13 -1.06107087 -0.13151680 0.00000000
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14 0.13151680 -1.06107087 0.00000000
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15 0.00000000 0.00000000 -2.16231511
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16 0.76436749 0.09474123 0.00000000
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17 -0.09474123 0.76436749 0.00000000
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18 0.00000000 0.00000000 2.17839859
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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 -0.41508440
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2 -0.01604634
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3 0.00530860
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4 0.09233535
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5 0.13055781
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6 0.13055781
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7 0.27968775
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8 0.32574517
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9 0.32574517
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10 0.41302500
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11 0.50613729
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12 0.96087232
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13 1.27000044
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14 1.27000044
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15 1.71579344
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16 1.88577268
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17 1.88577268
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18 3.27614770
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0733804095 au
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GIC Ensemble energy: -1.0274840775 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: 1.1113881275 au
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Kinetic energy state 2: 0.3305072018 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: -3.6146821561 au
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Potential energy state 2: -1.1570819315 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: 1.3211062478 au
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Hartree energy state 2: 0.3972235483 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: -0.5668723878 au
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Exchange energy state 2: -0.0168766830 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: -0.0947412397 au
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Correlation energy state 2: -0.0371519916 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: -1.1295156939 au
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Individual energy state 2: 0.2309058582 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.3604215521 au
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x energy contribution : 0.5499957047 au
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c energy contribution : 0.0575892480 au
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xc energy contribution : 0.6075849528 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: 37.0189560047 eV
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x energy contribution : 14.9661454303 eV
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c energy contribution : 1.5670832592 eV
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xc energy contribution : 16.5332286896 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 = 4.472 seconds
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