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 0.90000000
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2 0.10000000
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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 0.001353 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 0.022603 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.010 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 | 4.7155790294 | -0.8670762910 | -0.1000315272 | 0.103574 | 2.000010 |
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| 2 | -1.0273465652 | -0.4538868372 | -0.0771669529 | 0.113484 | 2.000000 |
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| 3 | -1.0503523823 | -0.4856887008 | -0.0796663666 | 0.069096 | 2.000001 |
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| 4 | -1.0634358813 | -0.5334015394 | -0.0832675103 | 0.000564 | 2.000001 |
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| 5 | -1.0634383222 | -0.5341597791 | -0.0833315790 | 0.000179 | 2.000001 |
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| 6 | -1.0634383908 | -0.5340458794 | -0.0833231346 | 0.000007 | 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: -2.3431394965 au
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Kinetic energy: 1.0537403827 au
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Potential energy: -3.3968798793 au
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-------------------------------------------------
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Two-electron energy: 0.5654153914 au
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Coulomb energy: 1.1827844054 au
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Exchange energy: -0.5340458794 au
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Correlation energy: -0.0833231346 au
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-------------------------------------------------
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Electronic energy: -1.7777241051 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0634383908 au
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-------------------------------------------------
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KS HOMO energy: -11.797959 eV
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KS LUMO energy: -0.616643 eV
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KS HOMO-LUMO gap: 11.181317 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 0.71476438 0.26737423 -0.20687595 0.40576615 0.00000000
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2 0.15472641 -0.28845012 -0.23697021 6.57094014 0.00000000
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3 0.00999953 3.13665626 0.63905195 -4.31167967 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01360510
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01865009
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6 0.02072449 -0.02228466 -0.01434253 -0.05321464 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.29839419
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.40904340
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9 -0.00914485 -0.23582146 -0.00626588 1.19154761 0.00000000
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10 0.71476080 -0.26740447 -0.20681980 -0.40577648 0.00000000
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11 0.15469926 0.28840821 -0.23711362 -6.57094099 0.00000000
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12 0.00999866 -3.13655180 0.63946614 4.31169400 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.01360536
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01865044
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15 -0.02072454 -0.02228243 0.01434597 -0.05321431 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.29838377
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.40902912
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18 0.00915177 -0.23582029 0.00634200 1.19155240 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37192797 0.00000000 0.00000000 0.55122611
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2 0.00000000 -0.88964646 0.00000000 0.00000000 -29.86833179
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3 0.00000000 0.45115261 0.00000000 0.00000000 2.93589928
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4 0.01865009 0.00000000 -0.01490040 -0.00145289 0.00000000
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5 -0.01360510 0.00000000 0.00145289 -0.01490040 0.00000000
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6 0.00000000 0.00900529 0.00000000 0.00000000 0.02128309
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7 0.40904340 0.00000000 1.96997108 0.19208509 0.00000000
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8 -0.29839419 0.00000000 -0.19208509 1.96997108 0.00000000
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9 0.00000000 1.21376566 0.00000000 0.00000000 -7.50835574
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10 0.00000000 0.37192077 0.00000000 0.00000000 -0.55122226
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11 0.00000000 -0.88954196 0.00000000 0.00000000 29.86833158
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12 0.00000000 0.45116466 0.00000000 0.00000000 -2.93589593
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13 0.01865044 0.00000000 0.01489946 0.00145279 0.00000000
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14 -0.01360536 0.00000000 -0.00145279 0.01489946 0.00000000
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15 0.00000000 -0.00900599 0.00000000 0.00000000 0.02128356
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16 0.40902912 0.00000000 -1.96997517 -0.19208549 0.00000000
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17 -0.29838377 0.00000000 0.19208549 -1.96997517 0.00000000
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18 0.00000000 -1.21379276 0.00000000 0.00000000 -7.50834353
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11 12 13 14 15
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1 -1.35387483 -1.58629626 0.00000000 0.00000000 0.69745331
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2 0.63461091 -24.97267263 0.00000000 0.00000000 -0.41497575
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3 -0.21320137 0.72869557 0.00000000 0.00000000 0.14570238
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4 0.00000000 0.00000000 0.04110987 -0.66803509 0.00000000
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5 0.00000000 0.00000000 -0.66803509 -0.04110987 0.00000000
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6 -0.01492640 0.45266191 0.00000000 0.00000000 -0.76341565
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7 0.00000000 0.00000000 -0.01951380 0.31709920 0.00000000
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8 0.00000000 0.00000000 0.31709920 0.01951380 0.00000000
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9 0.98671116 -7.06980559 0.00000000 0.00000000 0.47406315
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10 -1.35387382 1.58629910 0.00000000 0.00000000 0.69745593
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11 0.63482795 24.97267022 0.00000000 0.00000000 -0.41497201
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12 -0.21323365 -0.72869343 0.00000000 0.00000000 0.14570388
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13 0.00000000 0.00000000 0.04110973 -0.66803285 0.00000000
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14 0.00000000 0.00000000 -0.66803285 -0.04110973 0.00000000
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15 0.01492689 0.45266119 0.00000000 0.00000000 0.76341553
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16 0.00000000 0.00000000 -0.01951384 0.31709977 0.00000000
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17 0.00000000 0.00000000 0.31709977 0.01951384 0.00000000
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18 -0.98676686 -7.06980508 0.00000000 0.00000000 -0.47406484
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16 17 18
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1 0.00000000 0.00000000 -4.41843745
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2 0.00000000 0.00000000 8.07066151
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3 0.00000000 0.00000000 -0.45295482
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4 1.05769481 0.15648952 0.00000000
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5 -0.15648952 1.05769481 0.00000000
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6 0.00000000 0.00000000 -2.16325258
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7 -0.76430992 -0.11308224 0.00000000
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8 0.11308224 -0.76430992 0.00000000
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9 0.00000000 0.00000000 2.18945369
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10 0.00000000 0.00000000 4.41843784
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11 0.00000000 0.00000000 -8.07066149
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12 0.00000000 0.00000000 0.45295469
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13 -1.05769621 -0.15648973 0.00000000
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14 0.15648973 -1.05769621 0.00000000
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15 0.00000000 0.00000000 -2.16325276
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16 0.76431072 0.11308235 0.00000000
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17 -0.11308235 0.76431072 0.00000000
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18 0.00000000 0.00000000 2.18945400
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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 -0.43356702
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2 -0.02266120
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3 0.00070410
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4 0.08474413
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5 0.12320260
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6 0.12320260
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7 0.27190979
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8 0.31919378
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9 0.31919378
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10 0.40501574
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11 0.49618972
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12 0.94709250
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13 1.25364630
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14 1.25364630
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15 1.69901225
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16 1.87036047
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17 1.87036047
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18 3.25815262
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0634383908 au
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GIC Ensemble energy: -1.0049961504 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: 1.1312740852 au
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Kinetic energy state 2: 0.3559370602 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: -3.6405499111 au
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Potential energy state 2: -1.2038495930 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: 1.3336956758 au
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Hartree energy state 2: 0.4093190262 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: -0.5894828889 au
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Exchange energy state 2: -0.0351127939 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: -0.0883601942 au
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Correlation energy state 2: -0.0383032487 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: 0.0164073380 au
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c ensemble derivative state 1: -0.0008259363 au
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xc ensemble derivative state 1: 0.0155814017 au
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x ensemble derivative state 2: -0.1476660420 au
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c ensemble derivative state 2: 0.0074334266 au
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xc ensemble derivative state 2: -0.1402326153 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: -1.1235561171 au
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Individual energy state 2: 0.0620435497 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1855996668 au
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x energy contribution : 0.5543700950 au
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c energy contribution : 0.0500569455 au
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xc energy contribution : 0.6044270405 au
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x ensemble derivative : -0.1640733800 au
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c ensemble derivative : 0.0082593629 au
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xc ensemble derivative : -0.1558140170 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 32.2618101997 eV
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x energy contribution : 15.0851786518 eV
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c energy contribution : 1.3621188681 eV
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xc energy contribution : 16.4472975199 eV
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x ensemble derivative : -4.4646640780 eV
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c ensemble derivative : 0.2247487133 eV
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xc ensemble derivative : -4.2399153648 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 8.148 seconds
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