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 0.85000000
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2 0.15000000
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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 0.000737 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 0.015969 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.011 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 4.4156984680 | -0.8304936423 | -0.0932088863 | 0.100648 | 2.000009 |
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| 2 | -0.9972242340 | -0.4512160265 | -0.0733113836 | 0.099708 | 2.000000 |
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| 3 | -1.0182130953 | -0.4848366695 | -0.0758199163 | 0.053237 | 2.000001 |
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| 4 | -1.0264969608 | -0.5233340614 | -0.0785943208 | 0.000407 | 2.000001 |
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| 5 | -1.0264971994 | -0.5234608326 | -0.0786074421 | 0.000168 | 2.000001 |
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| 6 | -1.0264972683 | -0.5233399258 | -0.0785982740 | 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: -2.2719026186 au
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Kinetic energy: 1.0447415432 au
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Potential energy: -3.3166441618 au
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-------------------------------------------------
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Two-electron energy: 0.5311196360 au
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Coulomb energy: 1.1330578358 au
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Exchange energy: -0.5233399258 au
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Correlation energy: -0.0785982740 au
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-------------------------------------------------
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Electronic energy: -1.7407829826 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0264972683 au
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-------------------------------------------------
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KS HOMO energy: -12.541535 eV
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KS LUMO energy: -0.894342 eV
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KS HOMO-LUMO gap: 11.647193 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 0.72728351 0.29705481 -0.21115414 0.41153295 0.00000000
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2 0.14742306 -0.05582410 -0.22089757 6.23643789 0.00000000
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3 0.00839187 2.92989095 0.63225699 -4.42167707 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02642909
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00334589
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6 0.02241731 -0.02524635 -0.01475493 -0.05267832 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.50061646
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.06337736
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9 -0.00932644 -0.19808564 -0.01809232 1.12043852 0.00000000
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10 0.72728351 -0.29705481 -0.21115414 -0.41153295 0.00000000
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11 0.14742306 0.05582410 -0.22089757 -6.23643789 0.00000000
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12 0.00839187 -2.92989095 0.63225699 4.42167707 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.02642909
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00334589
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15 -0.02241731 -0.02524635 0.01475493 -0.05267832 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.50061646
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.06337736
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18 0.00932644 -0.19808564 0.01809232 1.12043852 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37432805 0.00000000 0.00000000 0.56448239
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2 0.00000000 -0.89799479 0.00000000 0.00000000 -29.68801834
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3 0.00000000 0.46118624 0.00000000 0.00000000 2.98080590
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4 -0.00334589 0.00000000 -0.01315489 -0.00118411 0.00000000
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5 0.02642909 0.00000000 0.00118411 -0.01315489 0.00000000
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6 0.00000000 0.01092968 0.00000000 0.00000000 0.01864045
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7 -0.06337736 0.00000000 1.97007449 0.17733189 0.00000000
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8 0.50061646 0.00000000 -0.17733189 1.97007449 0.00000000
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9 0.00000000 1.20371600 0.00000000 0.00000000 -7.44601421
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10 0.00000000 0.37432805 0.00000000 0.00000000 -0.56448239
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11 0.00000000 -0.89799479 0.00000000 0.00000000 29.68801834
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12 0.00000000 0.46118624 0.00000000 0.00000000 -2.98080590
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13 -0.00334589 0.00000000 0.01315489 0.00118411 0.00000000
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14 0.02642909 0.00000000 -0.00118411 0.01315489 0.00000000
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15 0.00000000 -0.01092968 0.00000000 0.00000000 0.01864045
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16 -0.06337736 0.00000000 -1.97007449 -0.17733189 0.00000000
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17 0.50061646 0.00000000 0.17733189 -1.97007449 0.00000000
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18 0.00000000 -1.20371600 0.00000000 0.00000000 -7.44601421
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11 12 13 14 15
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1 -1.34358279 -1.58945982 0.00000000 0.00000000 0.70182219
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2 0.62845950 -25.25596255 0.00000000 0.00000000 -0.41795883
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3 -0.21184673 0.74649425 0.00000000 0.00000000 0.14695656
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4 0.00000000 0.00000000 -0.05665116 0.66676329 0.00000000
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5 0.00000000 0.00000000 -0.66676329 -0.05665116 0.00000000
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6 -0.01570018 0.44644354 0.00000000 0.00000000 -0.76331929
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7 0.00000000 0.00000000 0.02712353 -0.31923392 0.00000000
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8 0.00000000 0.00000000 0.31923392 0.02712353 0.00000000
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9 0.99791636 -7.14333595 0.00000000 0.00000000 0.47601508
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10 -1.34358279 1.58945982 0.00000000 0.00000000 0.70182219
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11 0.62845950 25.25596255 0.00000000 0.00000000 -0.41795883
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12 -0.21184673 -0.74649425 0.00000000 0.00000000 0.14695656
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13 0.00000000 0.00000000 -0.05665116 0.66676329 0.00000000
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14 0.00000000 0.00000000 -0.66676329 -0.05665116 0.00000000
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15 0.01570018 0.44644354 0.00000000 0.00000000 0.76331929
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16 0.00000000 0.00000000 0.02712353 -0.31923392 0.00000000
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17 0.00000000 0.00000000 0.31923392 0.02712353 0.00000000
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18 -0.99791636 -7.14333595 0.00000000 0.00000000 -0.47601508
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16 17 18
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1 0.00000000 0.00000000 -4.41319649
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2 0.00000000 0.00000000 8.12460664
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3 0.00000000 0.00000000 -0.45457690
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4 -1.06531996 0.09138838 0.00000000
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5 0.09138838 1.06531996 0.00000000
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6 0.00000000 0.00000000 -2.16454943
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7 0.77305292 -0.06631628 0.00000000
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8 -0.06631628 -0.77305292 0.00000000
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9 0.00000000 0.00000000 2.20489826
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10 0.00000000 0.00000000 4.41319649
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11 0.00000000 0.00000000 -8.12460664
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12 0.00000000 0.00000000 0.45457690
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13 1.06531996 -0.09138838 0.00000000
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14 -0.09138838 -1.06531996 0.00000000
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15 0.00000000 0.00000000 -2.16454943
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16 -0.77305292 0.06631628 0.00000000
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17 0.06631628 0.77305292 0.00000000
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18 0.00000000 0.00000000 2.20489826
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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 -0.46089290
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2 -0.03286645
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3 -0.00619826
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4 0.07400853
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5 0.11145527
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6 0.11145527
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7 0.25988974
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8 0.30843787
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9 0.30843787
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10 0.39289247
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11 0.48135968
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12 0.92700884
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13 1.22941561
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14 1.22941561
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15 1.67451971
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16 1.84776044
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17 1.84776044
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18 3.23225308
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0264972683 au
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GIC Ensemble energy: -0.9467004184 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: 1.1583469606 au
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Kinetic energy state 2: 0.4009775110 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: -3.6752242068 au
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Potential energy state 2: -1.2846905732 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: 1.3507511267 au
|
||
|
|
Hartree energy state 2: 0.4318111913 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.6037464802 au
|
||
|
|
Exchange energy state 2: -0.0677027842 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0852599569 au
|
||
|
|
Correlation energy state 2: -0.0412184088 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0237527585 au
|
||
|
|
c ensemble derivative state 1: -0.0011901352 au
|
||
|
|
xc ensemble derivative state 1: 0.0225626233 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.1345989649 au
|
||
|
|
c ensemble derivative state 2: 0.0067440997 au
|
||
|
|
xc ensemble derivative state 2: -0.1278548652 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.1182842191 au
|
||
|
|
Individual energy state 2: 0.0256077851 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 1.1438920042 au
|
||
|
|
|
||
|
|
x energy contribution : 0.5360436960 au
|
||
|
|
c energy contribution : 0.0440415481 au
|
||
|
|
xc energy contribution : 0.5800852441 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1583517234 au
|
||
|
|
c ensemble derivative : 0.0079342349 au
|
||
|
|
xc ensemble derivative : -0.1504174885 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 31.1268868912 eV
|
||
|
|
|
||
|
|
x energy contribution : 14.5864919362 eV
|
||
|
|
c energy contribution : 1.1984315661 eV
|
||
|
|
xc energy contribution : 15.7849235023 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -4.3089698728 eV
|
||
|
|
c ensemble derivative : 0.2159015296 eV
|
||
|
|
xc ensemble derivative : -4.0930683433 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 7.744 seconds
|
||
|
|
|