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 0.87500000
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2 0.12500000
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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 0.000781 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 0.016683 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 | 4.5778057068 | -0.8166616338 | -0.1063266852 | 0.102395 | 2.000009 |
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| 2 | -0.9982339279 | -0.4308445494 | -0.0816702823 | 0.108618 | 2.000000 |
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| 3 | -1.0208837016 | -0.4617706129 | -0.0844594840 | 0.064160 | 2.000001 |
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| 4 | -1.0327216425 | -0.5055085031 | -0.0882578274 | 0.000266 | 2.000001 |
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| 5 | -1.0327225098 | -0.5059592043 | -0.0883039808 | 0.000186 | 2.000001 |
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| 6 | -1.0327225927 | -0.5058353816 | -0.0882930659 | 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: -2.3038410961 au
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Kinetic energy: 1.0394974138 au
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Potential energy: -3.3433385099 au
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-------------------------------------------------
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Two-electron energy: 0.5568327892 au
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Coulomb energy: 1.1509612366 au
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Exchange energy: -0.5058353816 au
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Correlation energy: -0.0882930659 au
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-------------------------------------------------
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Electronic energy: -1.7470083069 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0327225927 au
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-------------------------------------------------
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KS HOMO energy: -11.991197 eV
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KS LUMO energy: -0.720001 eV
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KS HOMO-LUMO gap: 11.271195 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 0.71657515 0.27295049 -0.20822655 0.40596960 0.00000000
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2 0.15362928 -0.20675151 -0.23274951 6.50065196 0.00000000
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3 0.00961403 3.08614613 0.63731023 -4.33963336 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099263
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376284
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6 0.02122172 -0.02281456 -0.01441235 -0.05282769 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02111742
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.50553430
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9 -0.00905392 -0.22043608 -0.01027383 1.17629110 0.00000000
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10 0.71657515 -0.27295049 -0.20822655 -0.40596960 0.00000000
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11 0.15362928 0.20675151 -0.23274951 -6.50065196 0.00000000
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12 0.00961403 -3.08614613 0.63731023 4.33963336 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099263
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376284
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15 -0.02122172 -0.02281456 0.01441235 -0.05282769 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.02111742
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.50553430
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18 0.00905392 -0.22043608 0.01027383 1.17629110 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37119010 0.00000000 0.00000000 0.55333899
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2 0.00000000 -0.89109535 0.00000000 0.00000000 -29.84641086
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3 0.00000000 0.45380893 0.00000000 0.00000000 2.94741668
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4 -0.02376284 0.00000000 0.01395892 0.00469059 0.00000000
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5 0.00099263 0.00000000 -0.00469059 0.01395892 0.00000000
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6 0.00000000 0.00931834 0.00000000 0.00000000 0.02098105
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7 -0.50553430 0.00000000 -1.87605361 -0.63040755 0.00000000
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8 0.02111742 0.00000000 0.63040755 -1.87605361 0.00000000
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9 0.00000000 1.21259356 0.00000000 0.00000000 -7.50017262
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10 0.00000000 0.37119010 0.00000000 0.00000000 -0.55333899
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11 0.00000000 -0.89109535 0.00000000 0.00000000 29.84641086
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12 0.00000000 0.45380893 0.00000000 0.00000000 -2.94741668
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13 -0.02376284 0.00000000 -0.01395892 -0.00469059 0.00000000
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14 0.00099263 0.00000000 0.00469059 -0.01395892 0.00000000
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15 0.00000000 -0.00931834 0.00000000 0.00000000 0.02098105
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16 -0.50553430 0.00000000 1.87605361 0.63040755 0.00000000
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17 0.02111742 0.00000000 -0.63040755 1.87605361 0.00000000
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18 0.00000000 -1.21259356 0.00000000 0.00000000 -7.50017262
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11 12 13 14 15
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1 -1.35226039 -1.58695295 0.00000000 0.00000000 0.69870558
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2 0.63405085 -25.01557510 0.00000000 0.00000000 -0.41560699
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3 -0.21324932 0.73154818 0.00000000 0.00000000 0.14598890
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4 0.00000000 0.00000000 0.12122653 -0.65820271 0.00000000
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5 0.00000000 0.00000000 0.65820271 0.12122653 0.00000000
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6 -0.01524051 0.45171872 0.00000000 0.00000000 -0.76339069
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7 0.00000000 0.00000000 -0.05764102 0.31296349 0.00000000
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8 0.00000000 0.00000000 -0.31296349 -0.05764102 0.00000000
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9 0.98809726 -7.08085326 0.00000000 0.00000000 0.47420154
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10 -1.35226039 1.58695295 0.00000000 0.00000000 0.69870558
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11 0.63405085 25.01557510 0.00000000 0.00000000 -0.41560699
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12 -0.21324932 -0.73154818 0.00000000 0.00000000 0.14598890
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13 0.00000000 0.00000000 0.12122653 -0.65820271 0.00000000
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14 0.00000000 0.00000000 0.65820271 0.12122653 0.00000000
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15 0.01524051 0.45171872 0.00000000 0.00000000 0.76339069
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16 0.00000000 0.00000000 -0.05764102 0.31296349 0.00000000
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17 0.00000000 0.00000000 -0.31296349 -0.05764102 0.00000000
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18 -0.98809726 -7.08085326 0.00000000 0.00000000 -0.47420154
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16 17 18
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1 0.00000000 0.00000000 -4.41757967
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2 0.00000000 0.00000000 8.07831192
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3 0.00000000 0.00000000 -0.45325849
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4 1.04413788 0.23020024 0.00000000
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5 -0.23020024 1.04413788 0.00000000
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6 0.00000000 0.00000000 -2.16345664
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7 -0.75495321 -0.16644393 0.00000000
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8 0.16644393 -0.75495321 0.00000000
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9 0.00000000 0.00000000 2.19163132
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10 0.00000000 0.00000000 4.41757967
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11 0.00000000 0.00000000 -8.07831192
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12 0.00000000 0.00000000 0.45325849
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13 -1.04413788 -0.23020024 0.00000000
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14 0.23020024 -1.04413788 0.00000000
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15 0.00000000 0.00000000 -2.16345664
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16 0.75495321 0.16644393 0.00000000
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17 -0.16644393 0.75495321 0.00000000
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18 0.00000000 0.00000000 2.19163132
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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 -0.44066836
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2 -0.02645956
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3 -0.00232818
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4 0.08111937
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5 0.11878331
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6 0.11878331
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7 0.26752258
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8 0.31480480
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9 0.31480480
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10 0.40081535
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11 0.49139326
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12 0.94160661
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13 1.24684347
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14 1.24684347
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15 1.69259575
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16 1.86414675
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17 1.86414675
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18 3.25194550
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0327225927 au
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GIC Ensemble energy: -0.9622621531 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: 1.1358653947 au
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Kinetic energy state 2: 0.3649215478 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: -3.6465582699 au
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Potential energy state 2: -1.2208001899 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: 1.3367392243 au
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Hartree energy state 2: 0.4141988396 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: -0.5715604165 au
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Exchange energy state 2: -0.0457601370 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: -0.0949846155 au
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Correlation energy state 2: -0.0414522182 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: -1.1262129687 au
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Individual energy state 2: 0.1853935565 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.3116065252 au
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x energy contribution : 0.5258002795 au
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c energy contribution : 0.0535323973 au
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xc energy contribution : 0.5793326768 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: 35.6906314633 eV
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x energy contribution : 14.3077543750 eV
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c energy contribution : 1.4566907266 eV
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xc energy contribution : 15.7644451016 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 = 4.314 seconds
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