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 0.82500000
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2 0.17500000
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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 0.000731 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 0.015956 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.008 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 | 4.3067423613 | -0.7693865412 | -0.1030702870 | 0.098320 | 2.000009 |
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| 2 | -0.9625658945 | -0.4208855250 | -0.0804000318 | 0.095119 | 2.000000 |
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| 3 | -0.9835002830 | -0.4539662850 | -0.0834450390 | 0.047684 | 2.000001 |
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| 4 | -0.9905369111 | -0.4876624543 | -0.0864380336 | 0.000610 | 2.000001 |
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| 5 | -0.9905373066 | -0.4876056848 | -0.0864358132 | 0.000165 | 2.000001 |
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| 6 | -0.9905373803 | -0.4874850979 | -0.0864242879 | 0.000008 | 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: -2.2322134148 au
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Kinetic energy: 1.0273482039 au
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Potential energy: -3.2595616186 au
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-------------------------------------------------
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Two-electron energy: 0.5273903201 au
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Coulomb energy: 1.1012997059 au
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Exchange energy: -0.4874850979 au
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Correlation energy: -0.0864242879 au
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-------------------------------------------------
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Electronic energy: -1.7048230946 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9905373803 au
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-------------------------------------------------
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KS HOMO energy: -12.643057 eV
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KS LUMO energy: -0.958712 eV
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KS HOMO-LUMO gap: 11.684345 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 -0.72708408 0.29982044 -0.21274006 0.40984756 0.00000000
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2 -0.14743799 0.01576980 -0.21814250 6.20381863 0.00000000
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3 -0.00821925 2.89188781 0.63094953 -4.44198827 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00785607
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02568057
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6 -0.02277040 -0.02546783 -0.01480422 -0.05218541 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.14758546
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.48243965
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9 0.00906053 -0.18383046 -0.02041712 1.11360458 0.00000000
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10 -0.72708408 -0.29982045 -0.21274004 -0.40984756 0.00000000
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11 -0.14743798 -0.01576981 -0.21814256 -6.20381863 0.00000000
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12 -0.00821925 -2.89188778 0.63094962 4.44198828 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00785607
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02568057
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15 0.02277040 -0.02546783 0.01480422 -0.05218541 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.14758545
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.48243965
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18 -0.00906053 -0.18383046 0.02041715 1.11360458 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37342270 0.00000000 0.00000000 0.56469001
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2 0.00000000 -0.89852015 0.00000000 0.00000000 -29.69216104
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3 0.00000000 0.46274883 0.00000000 0.00000000 2.98759191
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4 0.02568057 0.00000000 0.01316930 0.00076475 0.00000000
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5 0.00785607 0.00000000 -0.00076475 0.01316930 0.00000000
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6 0.00000000 0.01104797 0.00000000 0.00000000 0.01872439
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7 0.48243965 0.00000000 -1.97470066 -0.11467257 0.00000000
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8 0.14758546 0.00000000 0.11467257 -1.97470066 0.00000000
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9 0.00000000 1.20355109 0.00000000 0.00000000 -7.44674141
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10 0.00000000 0.37342270 0.00000000 0.00000000 -0.56469001
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11 0.00000000 -0.89852010 0.00000000 0.00000000 29.69216104
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12 0.00000000 0.46274884 0.00000000 0.00000000 -2.98759190
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13 0.02568057 0.00000000 -0.01316930 -0.00076475 0.00000000
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14 0.00785607 0.00000000 0.00076475 -0.01316930 0.00000000
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15 0.00000000 -0.01104797 0.00000000 0.00000000 0.01872439
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16 0.48243965 0.00000000 1.97470066 0.11467257 0.00000000
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17 0.14758545 0.00000000 -0.11467257 1.97470066 0.00000000
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18 0.00000000 -1.20355111 0.00000000 0.00000000 -7.44674141
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11 12 13 14 15
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1 -1.34325183 1.58973397 0.00000000 0.00000000 0.70266521
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2 0.62845420 25.25903673 0.00000000 0.00000000 -0.41827934
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3 -0.21223657 -0.74688698 0.00000000 0.00000000 0.14711072
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4 0.00000000 0.00000000 -0.20386122 -0.63734742 0.00000000
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5 0.00000000 0.00000000 -0.63734742 0.20386122 0.00000000
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6 -0.01593516 -0.44635751 0.00000000 0.00000000 -0.76330131
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7 0.00000000 0.00000000 0.09765569 0.30530869 0.00000000
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8 0.00000000 0.00000000 0.30530869 -0.09765569 0.00000000
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9 0.99810424 7.14399730 0.00000000 0.00000000 0.47594921
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10 -1.34325183 -1.58973397 0.00000000 0.00000000 0.70266521
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11 0.62845429 -25.25903673 0.00000000 0.00000000 -0.41827933
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12 -0.21223659 0.74688698 0.00000000 0.00000000 0.14711072
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13 0.00000000 0.00000000 -0.20386122 -0.63734742 0.00000000
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14 0.00000000 0.00000000 -0.63734742 0.20386122 0.00000000
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15 0.01593516 -0.44635751 0.00000000 0.00000000 0.76330131
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16 0.00000000 0.00000000 0.09765569 0.30530869 0.00000000
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17 0.00000000 0.00000000 0.30530869 -0.09765569 0.00000000
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18 -0.99810426 7.14399730 0.00000000 0.00000000 -0.47594921
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16 17 18
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1 0.00000000 0.00000000 -4.41304100
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2 0.00000000 0.00000000 8.12506035
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3 0.00000000 0.00000000 -0.45471561
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4 -1.06083688 0.13373107 0.00000000
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5 0.13373107 1.06083688 0.00000000
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6 0.00000000 0.00000000 -2.16457579
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7 0.76983005 -0.09704621 0.00000000
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8 -0.09704621 -0.76983005 0.00000000
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9 0.00000000 0.00000000 2.20499635
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10 0.00000000 0.00000000 4.41304100
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11 0.00000000 0.00000000 -8.12506035
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12 0.00000000 0.00000000 0.45471561
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13 1.06083688 -0.13373107 0.00000000
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14 -0.13373107 -1.06083688 0.00000000
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15 0.00000000 0.00000000 -2.16457579
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16 -0.76983005 0.09704621 0.00000000
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17 0.09704621 0.76983005 0.00000000
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18 0.00000000 0.00000000 2.20499635
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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 -0.46462379
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2 -0.03523203
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3 -0.00821395
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4 0.07206889
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5 0.10815403
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6 0.10815403
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7 0.25709292
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8 0.30517044
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9 0.30517044
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10 0.39025218
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11 0.47830717
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12 0.92426980
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13 1.22549280
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14 1.22549280
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15 1.67126869
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16 1.84437190
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17 1.84437190
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18 3.22953139
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9905373803 au
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GIC Ensemble energy: -0.9007549040 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: 1.1590002170 au
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Kinetic energy state 2: 0.4067029989 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: -3.6761708134 au
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Potential energy state 2: -1.2955468431 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: 1.3513760603 au
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Hartree energy state 2: 0.4354110430 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: -0.5751250106 au
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Exchange energy state 2: -0.0743255093 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: -0.0951530239 au
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Correlation energy state 2: -0.0452745325 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: -1.1217868563 au
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Individual energy state 2: 0.1412528713 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2630397275 au
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x energy contribution : 0.5007995013 au
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c energy contribution : 0.0498784914 au
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xc energy contribution : 0.5506779927 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: 34.3690615846 eV
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x energy contribution : 13.6274485480 eV
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c energy contribution : 1.3572628829 eV
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xc energy contribution : 14.9847114309 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 = 4.326 seconds
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