422 lines
21 KiB
Plaintext
422 lines
21 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.65000000
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2 0.35000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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55 significant shell pairs computed in 0.000793 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 0.017000 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: 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 | 3.3807437156 | -0.6174201580 | -0.0927448800 | 0.083250 | 2.000007 |
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| 2 | -0.8194580394 | -0.3901275476 | -0.0771660487 | 0.054939 | 2.000000 |
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| 3 | -0.8315387651 | -0.4371842938 | -0.0819923056 | 0.000953 | 2.000001 |
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| 4 | -0.8316756175 | -0.4331673464 | -0.0814183899 | 0.000923 | 2.000001 |
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| 5 | -0.8316828908 | -0.4343663840 | -0.0815482771 | 0.000047 | 2.000001 |
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| 6 | -0.8316828997 | -0.4343361605 | -0.0815447766 | 0.000002 | 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: -1.9951329783 au
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Kinetic energy: 0.9988802874 au
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Potential energy: -2.9940132657 au
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-------------------------------------------------
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Two-electron energy: 0.4491643643 au
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Coulomb energy: 0.9650453014 au
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Exchange energy: -0.4343361605 au
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Correlation energy: -0.0815447766 au
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-------------------------------------------------
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Electronic energy: -1.5459686140 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8316828997 au
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-------------------------------------------------
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KS HOMO energy: -14.584529 eV
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KS LUMO energy: -1.613967 eV
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KS HOMO-LUMO gap: 12.970562 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 -0.75821019 -0.39539166 0.23118483 0.41056460 0.00000000
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2 -0.12786117 -0.61695850 0.17171746 5.27200932 0.00000000
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3 -0.00522680 -2.22018629 -0.61017721 -4.72563655 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02306272
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02828570
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6 -0.02794413 0.03405994 0.01658080 -0.04905016 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.31585808
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38739012
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9 0.00929830 0.09124244 0.04642976 0.92615442 0.00000000
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10 -0.75821000 0.39539190 0.23118431 -0.41056479 0.00000000
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11 -0.12786110 0.61695861 0.17171732 -5.27200926 0.00000000
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12 -0.00522680 2.22018585 -0.61017756 4.72563669 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.02306271
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02828569
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15 0.02794415 0.03405990 -0.01658084 -0.04905014 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.31585780
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.38738976
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18 -0.00929829 0.09124229 -0.04643005 0.92615459 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38530467 0.00000000 0.00000000 0.60074919
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2 0.00000000 -0.92238233 0.00000000 0.00000000 -29.14172376
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3 0.00000000 0.49047520 0.00000000 0.00000000 3.11055243
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4 0.02828570 0.00000000 -0.00774162 0.00228904 0.00000000
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5 0.02306272 0.00000000 0.00228904 0.00774162 0.00000000
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6 0.00000000 0.01717348 0.00000000 0.00000000 0.01188742
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7 0.38739012 0.00000000 1.89326357 -0.55979955 0.00000000
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8 0.31585808 0.00000000 -0.55979955 -1.89326357 0.00000000
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9 0.00000000 1.16863866 0.00000000 0.00000000 -7.26190455
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10 0.00000000 0.38530442 0.00000000 0.00000000 -0.60074878
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11 0.00000000 -0.92238437 0.00000000 0.00000000 29.14172353
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12 0.00000000 0.49047572 0.00000000 0.00000000 -3.11055232
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13 0.02828569 0.00000000 0.00774161 -0.00228904 0.00000000
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14 0.02306271 0.00000000 -0.00228904 -0.00774161 0.00000000
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15 0.00000000 -0.01717350 0.00000000 0.00000000 0.01188744
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16 0.38738976 0.00000000 -1.89326368 0.55979958 0.00000000
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17 0.31585780 0.00000000 0.55979958 1.89326368 0.00000000
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18 0.00000000 -1.16863818 0.00000000 0.00000000 -7.26190419
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11 12 13 14 15
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1 -1.31244644 1.59764863 0.00000000 0.00000000 0.71562106
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2 0.60604272 26.04087409 0.00000000 0.00000000 -0.42737987
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3 -0.20814246 -0.79804694 0.00000000 0.00000000 0.15084381
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4 0.00000000 0.00000000 -0.03176982 -0.66794546 0.00000000
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5 0.00000000 0.00000000 0.66794546 -0.03176982 0.00000000
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6 -0.01769935 -0.42844611 0.00000000 0.00000000 -0.76294076
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7 0.00000000 0.00000000 0.01557294 0.32741384 0.00000000
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8 0.00000000 0.00000000 -0.32741384 0.01557294 0.00000000
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9 1.03492627 7.34591726 0.00000000 0.00000000 0.48243184
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10 -1.31244653 -1.59764874 0.00000000 0.00000000 0.71562142
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11 0.60605457 -26.04087401 0.00000000 0.00000000 -0.42737986
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12 -0.20814368 0.79804690 0.00000000 0.00000000 0.15084385
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13 0.00000000 0.00000000 -0.03176981 -0.66794532 0.00000000
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14 0.00000000 0.00000000 0.66794532 -0.03176981 0.00000000
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15 0.01769938 -0.42844606 0.00000000 0.00000000 0.76294067
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16 0.00000000 0.00000000 0.01557294 0.32741374 0.00000000
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17 0.00000000 0.00000000 -0.32741374 0.01557294 0.00000000
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18 -1.03492929 7.34591724 0.00000000 0.00000000 -0.48243186
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16 17 18
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1 0.00000000 0.00000000 -4.39780042
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2 0.00000000 0.00000000 8.28285496
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3 0.00000000 0.00000000 -0.45967822
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4 1.06434551 0.10264635 0.00000000
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5 -0.10264635 1.06434551 0.00000000
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6 0.00000000 0.00000000 -2.16819567
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7 -0.78175565 -0.07539315 0.00000000
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8 0.07539315 -0.78175565 0.00000000
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9 0.00000000 0.00000000 2.25005113
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10 0.00000000 0.00000000 4.39780040
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11 0.00000000 0.00000000 -8.28285494
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12 0.00000000 0.00000000 0.45967822
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13 -1.06434560 -0.10264635 0.00000000
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14 0.10264635 -1.06434560 0.00000000
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15 0.00000000 0.00000000 -2.16819571
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16 0.78175569 0.07539315 0.00000000
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17 -0.07539315 0.78175569 0.00000000
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18 0.00000000 0.00000000 2.25005115
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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 -0.53597154
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2 -0.05931219
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3 -0.02091333
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4 0.05221926
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5 0.07919791
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6 0.07919791
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7 0.23158824
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8 0.28041079
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9 0.28041079
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10 0.36312237
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11 0.44323912
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12 0.87713911
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13 1.16405687
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14 1.16405687
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15 1.61008189
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16 1.78821638
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17 1.78821638
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18 3.16427180
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8316828997 au
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GIC Ensemble energy: -0.7076345656 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: 1.2297811001 au
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Kinetic energy state 2: 0.5700644924 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: -3.7637245785 au
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Potential energy state 2: -1.5645493990 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: 1.3952943130 au
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Hartree energy state 2: 0.5204352346 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: -0.5789759256 au
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Exchange energy state 2: -0.1657194539 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: -0.0952148364 au
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Correlation energy state 2: -0.0561575228 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: -1.0985542132 au
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Individual energy state 2: 0.0183590656 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1169132787 au
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x energy contribution : 0.4132564717 au
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c energy contribution : 0.0390573136 au
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xc energy contribution : 0.4523137853 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: 30.3927583782 eV
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x energy contribution : 11.2452813763 eV
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c energy contribution : 1.0628036381 eV
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xc energy contribution : 12.3080850144 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 = 4.575 seconds
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