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 0.70000000
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2 0.30000000
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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 0.000851 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 0.016878 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 3.6694904115 | -0.6595720642 | -0.0955816494 | 0.086940 | 2.000007 |
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| 2 | -0.8629142941 | -0.3977677056 | -0.0778490778 | 0.065535 | 2.000000 |
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| 3 | -0.8782680195 | -0.4410486513 | -0.0821807984 | 0.010615 | 2.000001 |
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| 4 | -0.8787294861 | -0.4473231501 | -0.0826573663 | 0.000356 | 2.000001 |
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| 5 | -0.8787312258 | -0.4479730906 | -0.0827263772 | 0.000124 | 2.000001 |
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| 6 | -0.8787312903 | -0.4478540641 | -0.0827136356 | 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: -2.0611847752 au
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Kinetic energy: 1.0046362753 au
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Potential energy: -3.0658210506 au
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-------------------------------------------------
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Two-electron energy: 0.4681677706 au
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Coulomb energy: 0.9987354703 au
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Exchange energy: -0.4478540641 au
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Correlation energy: -0.0827136356 au
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-------------------------------------------------
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Electronic energy: -1.5930170046 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8787312903 au
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-------------------------------------------------
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KS HOMO energy: -14.077359 eV
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KS LUMO energy: -1.446954 eV
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KS HOMO-LUMO gap: 12.630405 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 -0.75009209 -0.36882772 0.22586666 0.41157337 0.00000000
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2 -0.13315336 -0.48033057 0.18398891 5.51732467 0.00000000
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3 -0.00583601 -2.40006945 -0.61573590 -4.66081769 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01589625
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02993828
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6 -0.02652082 0.03179170 0.01602575 -0.04998984 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.23499984
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.44258809
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9 0.00922317 0.11125501 0.04046322 0.97430988 0.00000000
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10 -0.75009172 0.36882828 0.22586507 -0.41157385 0.00000000
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11 -0.13315219 0.48033128 0.18399316 -5.51732471 0.00000000
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12 -0.00583605 2.40006775 -0.61573759 4.66081833 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.01589625
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02993828
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15 0.02652083 0.03179164 -0.01602582 -0.04998980 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.23499939
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.44258723
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18 -0.00922345 0.11125510 -0.04046544 0.97431012 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38134740 0.00000000 0.00000000 0.59096072
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2 0.00000000 -0.91592418 0.00000000 0.00000000 -29.29974612
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3 0.00000000 0.48320984 0.00000000 0.00000000 3.07841289
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4 0.02993828 0.00000000 -0.00945433 0.00098168 0.00000000
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5 0.01589625 0.00000000 0.00098168 0.00945433 0.00000000
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6 0.00000000 0.01543600 0.00000000 0.00000000 0.01367267
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7 0.44258809 0.00000000 1.96477736 -0.20400971 0.00000000
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8 0.23499984 0.00000000 -0.20400971 -1.96477736 0.00000000
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9 0.00000000 1.17899867 0.00000000 0.00000000 -7.31413848
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10 0.00000000 0.38134721 0.00000000 0.00000000 -0.59095968
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11 0.00000000 -0.91592428 0.00000000 0.00000000 29.29974556
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12 0.00000000 0.48321107 0.00000000 0.00000000 -3.07841252
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13 0.02993828 0.00000000 0.00945429 -0.00098167 0.00000000
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14 0.01589625 0.00000000 -0.00098167 -0.00945429 0.00000000
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15 0.00000000 -0.01543599 0.00000000 0.00000000 0.01367270
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16 0.44258723 0.00000000 -1.96477759 0.20400973 0.00000000
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17 0.23499939 0.00000000 0.20400973 1.96477759 0.00000000
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18 0.00000000 -1.17899865 0.00000000 0.00000000 -7.31413751
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11 12 13 14 15
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1 -1.32108542 1.59571414 0.00000000 0.00000000 0.71208973
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2 0.61283262 25.82864191 0.00000000 0.00000000 -0.42484457
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3 -0.20948310 -0.78381381 0.00000000 0.00000000 0.14981773
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4 0.00000000 0.00000000 -0.15640437 -0.65029314 0.00000000
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5 0.00000000 0.00000000 -0.65029314 0.15640437 0.00000000
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6 -0.01729747 -0.43341497 0.00000000 0.00000000 -0.76304976
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7 0.00000000 0.00000000 0.07619580 0.31680449 0.00000000
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8 0.00000000 0.00000000 0.31680449 -0.07619580 0.00000000
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9 1.02424031 7.29120583 0.00000000 0.00000000 0.48055958
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10 -1.32108558 -1.59571440 0.00000000 0.00000000 0.71209012
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11 0.61286303 -25.82864178 0.00000000 0.00000000 -0.42484446
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12 -0.20948621 0.78381371 0.00000000 0.00000000 0.14981783
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13 0.00000000 0.00000000 -0.15640431 -0.65029292 0.00000000
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14 0.00000000 0.00000000 -0.65029292 0.15640431 0.00000000
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15 0.01729753 -0.43341491 0.00000000 0.00000000 0.76304968
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16 0.00000000 0.00000000 0.07619578 0.31680441 0.00000000
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17 0.00000000 0.00000000 0.31680441 -0.07619578 0.00000000
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18 -1.02424805 7.29120566 0.00000000 0.00000000 -0.48055964
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16 17 18
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1 0.00000000 0.00000000 -4.40204068
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2 0.00000000 0.00000000 8.23906239
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3 0.00000000 0.00000000 -0.45830563
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4 1.05505362 0.17379378 0.00000000
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5 -0.17379378 1.05505362 0.00000000
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6 0.00000000 0.00000000 -2.16721034
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7 -0.77232943 -0.12722202 0.00000000
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8 0.12722202 -0.77232943 0.00000000
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9 0.00000000 0.00000000 2.23754757
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10 0.00000000 0.00000000 4.40204069
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11 0.00000000 0.00000000 -8.23906238
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12 0.00000000 0.00000000 0.45830562
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13 -1.05505376 -0.17379380 0.00000000
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14 0.17379380 -1.05505376 0.00000000
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15 0.00000000 0.00000000 -2.16721039
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16 0.77232950 0.12722203 0.00000000
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17 -0.12722203 0.77232950 0.00000000
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18 0.00000000 0.00000000 2.23754760
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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 -0.51733342
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2 -0.05317458
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3 -0.01818310
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4 0.05644139
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5 0.08634587
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6 0.08634587
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7 0.23740755
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8 0.28624986
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9 0.28624986
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10 0.36960599
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11 0.45184254
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12 0.88874555
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13 1.17977419
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14 1.17977419
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15 1.62571314
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16 1.80251170
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17 1.80251170
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18 3.18109427
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8787312903 au
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GIC Ensemble energy: -0.7600533123 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: 1.2110011514 au
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Kinetic energy state 2: 0.5231182312 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: -3.7409335864 au
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Potential energy state 2: -1.4905584670 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: 1.3837673263 au
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Hartree energy state 2: 0.4959210665 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: -0.5792215778 au
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Exchange energy state 2: -0.1413298654 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: -0.0952782655 au
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Correlation energy state 2: -0.0533961659 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: -1.1063792377 au
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Individual energy state 2: 0.0480405136 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1544197513 au
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x energy contribution : 0.4378917124 au
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c energy contribution : 0.0418820996 au
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xc energy contribution : 0.4797738120 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: 31.4133614815 eV
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x energy contribution : 11.9156404221 eV
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c energy contribution : 1.1396699787 eV
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xc energy contribution : 13.0553104007 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 = 4.487 seconds
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