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 0.52500000
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2 0.47500000
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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 0.002020 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 0.032447 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.015 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 | 2.6628109257 | -0.5197681614 | -0.0861893774 | 0.103974 | 2.000006 |
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| 2 | -0.7036968736 | -0.3773507679 | -0.0763917282 | 0.031814 | 2.000000 |
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| 3 | -0.7076707526 | -0.4217553259 | -0.0810190173 | 0.011648 | 2.000001 |
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| 4 | -0.7088905642 | -0.4037610632 | -0.0790045214 | 0.001233 | 2.000001 |
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| 5 | -0.7089084612 | -0.4056925178 | -0.0792198946 | 0.000019 | 2.000001 |
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| 6 | -0.7089084655 | -0.4056616613 | -0.0792159345 | 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: -1.8332435977 au
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Kinetic energy: 0.9919769609 au
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Potential energy: -2.8252205586 au
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-------------------------------------------------
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Two-electron energy: 0.4100494179 au
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Coulomb energy: 0.8949270137 au
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Exchange energy: -0.4056616613 au
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Correlation energy: -0.0792159345 au
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-------------------------------------------------
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Electronic energy: -1.4231941798 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7089084655 au
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-------------------------------------------------
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KS HOMO energy: -15.720625 eV
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KS LUMO energy: -1.983223 eV
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KS HOMO-LUMO gap: 13.737402 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 -0.77639057 0.45766765 0.24393441 0.40671410 0.00000000
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2 -0.11555584 0.85748379 0.14458053 4.73368649 0.00000000
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3 -0.00430148 1.82991940 -0.59775566 -4.83772123 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.03864478
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01777837
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6 -0.03123898 -0.03903757 0.01803519 -0.04678873 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.45138189
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.20765641
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9 0.00948037 -0.05800770 0.05696873 0.82299358 0.00000000
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10 -0.77638866 -0.45767041 0.24392963 -0.40671588 0.00000000
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11 -0.11555819 -0.85748329 0.14456433 -4.73368544 0.00000000
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12 -0.00430140 -1.82991643 -0.59775756 4.83772176 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.03864455
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01777827
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15 0.03123917 -0.03903713 -0.01803568 -0.04678839 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.45137742
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.20765436
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18 -0.00947935 -0.05800446 -0.05696697 0.82299533 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39676558 0.00000000 0.00000000 -0.62377799
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2 0.00000000 -0.93740079 0.00000000 0.00000000 28.74800542
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3 0.00000000 0.50646162 0.00000000 0.00000000 -3.18201996
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4 -0.01777837 0.00000000 -0.00331662 0.00315080 0.00000000
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5 0.03864478 0.00000000 0.00315080 0.00331662 0.00000000
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6 0.00000000 0.02136137 0.00000000 0.00000000 -0.00797088
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7 -0.20765641 0.00000000 1.42948571 -1.35801692 0.00000000
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8 0.45138189 0.00000000 -1.35801692 -1.42948571 0.00000000
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9 0.00000000 1.14194728 0.00000000 0.00000000 7.13397675
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10 0.00000000 0.39676149 0.00000000 0.00000000 0.62377505
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11 0.00000000 -0.93742775 0.00000000 0.00000000 -28.74800398
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12 0.00000000 0.50646526 0.00000000 0.00000000 3.18201937
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13 -0.01777827 0.00000000 0.00331656 -0.00315075 0.00000000
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14 0.03864455 0.00000000 -0.00315075 -0.00331656 0.00000000
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15 0.00000000 -0.02136179 0.00000000 0.00000000 -0.00797125
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16 -0.20765436 0.00000000 -1.42948665 1.35801781 0.00000000
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17 0.45137742 0.00000000 1.35801781 1.42948665 0.00000000
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18 0.00000000 -1.14194080 0.00000000 0.00000000 7.13397387
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11 12 13 14 15
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1 -1.29149412 1.60123103 0.00000000 0.00000000 0.72370663
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2 0.58797136 26.53710467 0.00000000 0.00000000 -0.43337656
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3 -0.20412465 -0.83241631 0.00000000 0.00000000 0.15323750
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4 0.00000000 0.00000000 0.09300872 -0.66184081 0.00000000
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5 0.00000000 0.00000000 0.66184081 0.09300872 0.00000000
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6 -0.01835452 -0.41656116 0.00000000 0.00000000 -0.76265918
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7 0.00000000 0.00000000 -0.04624222 0.32905506 0.00000000
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8 0.00000000 0.00000000 -0.32905506 -0.04624222 0.00000000
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9 1.06168506 7.47361938 0.00000000 0.00000000 0.48703681
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10 -1.29149519 -1.60123185 0.00000000 0.00000000 0.72371116
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11 0.58805465 -26.53710377 0.00000000 0.00000000 -0.43337704
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12 -0.20413440 0.83241598 0.00000000 0.00000000 0.15323792
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13 0.00000000 0.00000000 0.09300851 -0.66183929 0.00000000
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14 0.00000000 0.00000000 0.66183929 0.09300851 0.00000000
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15 0.01835470 -0.41656060 0.00000000 0.00000000 0.76265806
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16 0.00000000 0.00000000 -0.04624205 0.32905383 0.00000000
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17 0.00000000 0.00000000 -0.32905383 -0.04624205 0.00000000
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18 -1.06170620 7.47361988 0.00000000 0.00000000 -0.48703697
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16 17 18
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1 0.00000000 0.00000000 -4.38759748
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2 0.00000000 0.00000000 8.38682600
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3 0.00000000 0.00000000 -0.46289535
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4 1.06336877 0.11250688 0.00000000
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5 -0.11250688 1.06336877 0.00000000
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6 0.00000000 0.00000000 -2.17049424
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7 -0.78744236 -0.08331323 0.00000000
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8 0.08331323 -0.78744236 0.00000000
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9 0.00000000 0.00000000 2.27975736
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10 0.00000000 0.00000000 4.38759706
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11 0.00000000 0.00000000 -8.38682581
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12 0.00000000 0.00000000 0.46289529
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13 -1.06336974 -0.11250698 0.00000000
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14 0.11250698 -1.06336974 0.00000000
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15 0.00000000 0.00000000 -2.17049474
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16 0.78744272 0.08331326 0.00000000
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17 -0.08331326 0.78744272 0.00000000
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18 0.00000000 0.00000000 2.27975758
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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 -0.57772231
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2 -0.07288209
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3 -0.02576450
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4 0.04498065
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5 0.06427099
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6 0.06427099
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7 0.22077771
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8 0.26904145
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9 0.26904145
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10 0.35002299
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11 0.42537241
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12 0.85301908
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13 1.12976750
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14 1.12976750
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15 1.57608000
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16 1.75695704
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17 1.75695704
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18 3.12723199
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7089084655 au
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GIC Ensemble energy: -0.5831654798 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: 1.2725093860 au
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Kinetic energy state 2: 0.6819148068 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: -3.8144225418 au
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Potential energy state 2: -1.7318920508 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: 1.4211651685 au
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Hartree energy state 2: 0.5780174442 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: -0.5735385540 au
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Exchange energy state 2: -0.2201135168 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: -0.0947602154 au
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Correlation energy state 2: -0.0620354135 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: -1.0747610424 au
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Individual energy state 2: -0.0398230158 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0349380266 au
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x energy contribution : 0.3534250371 au
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c energy contribution : 0.0327248019 au
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xc energy contribution : 0.3861498390 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: 28.1620981475 eV
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x energy contribution : 9.6171851149 eV
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c energy contribution : 0.8904872159 eV
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xc energy contribution : 10.5076723308 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 = 4.968 seconds
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