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 0.60000000
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2 0.40000000
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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 0.001685 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 0.029993 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.012 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 | 3.0768857875 | -0.6511900997 | -0.0650810110 | 0.079359 | 2.000006 |
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| 2 | -0.8084269056 | -0.4462583288 | -0.0575706097 | 0.042140 | 2.000000 |
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| 3 | -0.8155374159 | -0.4954142533 | -0.0604090512 | 0.005886 | 2.000001 |
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| 4 | -0.8159149695 | -0.4841464694 | -0.0596622650 | 0.001142 | 2.000001 |
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| 5 | -0.8159243491 | -0.4856395514 | -0.0597520515 | 0.000029 | 2.000001 |
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| 6 | -0.8159243631 | -0.4856817067 | -0.0597541956 | 0.000001 | 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: -1.9419717944 au
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Kinetic energy: 1.0289933363 au
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Potential energy: -2.9709651308 au
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-------------------------------------------------
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Two-electron energy: 0.4117617170 au
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Coulomb energy: 0.9571976194 au
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Exchange energy: -0.4856817067 au
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Correlation energy: -0.0597541956 au
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-------------------------------------------------
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Electronic energy: -1.5302100774 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8159243631 au
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-------------------------------------------------
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KS HOMO energy: -15.544395 eV
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KS LUMO energy: -1.950308 eV
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KS HOMO-LUMO gap: 13.594087 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 -0.77682272 0.44982082 0.23957600 0.40889476 0.00000000
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2 -0.11633182 0.74178612 0.14781685 4.78208063 0.00000000
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3 -0.00444571 1.89363471 -0.59897201 -4.81987907 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03629995
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02093825
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6 -0.03001560 -0.03877018 0.01759228 -0.04783769 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43066090
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.24841040
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9 0.01143912 -0.08329175 0.06069460 0.83129921 0.00000000
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10 -0.77682272 -0.44982082 0.23957600 -0.40889476 0.00000000
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11 -0.11633182 -0.74178612 0.14781685 -4.78208063 0.00000000
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12 -0.00444571 -1.89363471 -0.59897201 4.81987907 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03629995
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02093825
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15 0.03001560 -0.03877018 -0.01759228 -0.04783769 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.43066090
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.24841040
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18 -0.01143912 -0.08329175 -0.06069460 0.83129921 0.00000000
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6 7 8 9 10
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1 0.00000000 0.39150542 0.00000000 0.00000000 0.62116290
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2 0.00000000 -0.93398086 0.00000000 0.00000000 -28.76123727
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3 0.00000000 0.50489537 0.00000000 0.00000000 3.17244129
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4 0.02093825 0.00000000 -0.00498851 0.00069040 0.00000000
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5 0.03629995 0.00000000 0.00069040 0.00498851 0.00000000
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6 0.00000000 0.02046974 0.00000000 0.00000000 0.00758578
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7 0.24841040 0.00000000 1.95343242 -0.27035267 0.00000000
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8 0.43066090 0.00000000 -0.27035267 -1.95343242 0.00000000
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9 0.00000000 1.14890818 0.00000000 0.00000000 -7.13829804
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10 0.00000000 0.39150542 0.00000000 0.00000000 -0.62116290
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11 0.00000000 -0.93398086 0.00000000 0.00000000 28.76123727
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12 0.00000000 0.50489537 0.00000000 0.00000000 -3.17244129
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13 0.02093825 0.00000000 0.00498851 -0.00069040 0.00000000
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14 0.03629995 0.00000000 -0.00069040 -0.00498851 0.00000000
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15 0.00000000 -0.02046974 0.00000000 0.00000000 0.00758578
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16 0.24841040 0.00000000 -1.95343242 0.27035267 0.00000000
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17 0.43066090 0.00000000 0.27035267 1.95343242 0.00000000
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18 0.00000000 -1.14890818 0.00000000 0.00000000 -7.13829804
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11 12 13 14 15
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1 -1.29509647 1.60010412 0.00000000 0.00000000 0.72112164
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2 0.59336259 26.51980217 0.00000000 0.00000000 -0.43219503
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3 -0.20474759 -0.83020768 0.00000000 0.00000000 0.15283712
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4 0.00000000 0.00000000 -0.21071356 -0.63429964 0.00000000
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5 0.00000000 0.00000000 -0.63429964 0.21071356 0.00000000
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6 -0.01805311 -0.41780921 0.00000000 0.00000000 -0.76274975
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7 0.00000000 0.00000000 0.10460836 0.31489691 0.00000000
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8 0.00000000 0.00000000 0.31489691 -0.10460836 0.00000000
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9 1.05421377 7.46894673 0.00000000 0.00000000 0.48641810
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10 -1.29509647 -1.60010412 0.00000000 0.00000000 0.72112164
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11 0.59336259 -26.51980217 0.00000000 0.00000000 -0.43219503
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12 -0.20474759 0.83020768 0.00000000 0.00000000 0.15283712
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13 0.00000000 0.00000000 -0.21071356 -0.63429964 0.00000000
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14 0.00000000 0.00000000 -0.63429964 0.21071356 0.00000000
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15 0.01805311 -0.41780921 0.00000000 0.00000000 0.76274975
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16 0.00000000 0.00000000 0.10460836 0.31489691 0.00000000
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17 0.00000000 0.00000000 0.31489691 -0.10460836 0.00000000
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18 -1.05421377 7.46894673 0.00000000 0.00000000 -0.48641810
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16 17 18
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1 0.00000000 0.00000000 -4.38898814
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2 0.00000000 0.00000000 8.37975930
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3 0.00000000 0.00000000 -0.46246246
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4 1.06563458 0.08849002 0.00000000
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5 -0.08849002 1.06563458 0.00000000
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6 0.00000000 0.00000000 -2.17023783
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7 -0.78827357 -0.06545803 0.00000000
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8 0.06545803 -0.78827357 0.00000000
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9 0.00000000 0.00000000 2.27774292
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10 0.00000000 0.00000000 4.38898814
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11 0.00000000 0.00000000 -8.37975930
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12 0.00000000 0.00000000 0.46246246
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13 -1.06563458 -0.08849002 0.00000000
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14 0.08849002 -1.06563458 0.00000000
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15 0.00000000 0.00000000 -2.17023783
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16 0.78827357 0.06545803 0.00000000
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17 -0.06545803 0.78827357 0.00000000
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18 0.00000000 0.00000000 2.27774292
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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 -0.57124600
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2 -0.07167252
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3 -0.02453850
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4 0.04503019
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5 0.06933252
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6 0.06933252
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7 0.22125301
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8 0.27190674
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9 0.27190674
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10 0.35210924
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11 0.42973664
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12 0.85407746
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13 1.13655870
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14 1.13655870
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15 1.57975250
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16 1.76180055
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17 1.76180055
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18 3.12985682
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8159243631 au
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GIC Ensemble energy: -0.6939786449 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: 1.2692851902 au
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Kinetic energy state 2: 0.6685555556 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: -3.8103301715 au
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Potential energy state 2: -1.7119175697 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: 1.4184244026 au
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Hartree energy state 2: 0.5705800171 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: -0.6572915126 au
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Exchange energy state 2: -0.2282669979 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: -0.0687110218 au
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|
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Correlation energy state 2: -0.0466772333 au
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||
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-------------------------------------------------
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|
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|
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-------------------------------------------------
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
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|
|
||
|
|
x ensemble derivative state 1: 0.0546489461 au
|
||
|
|
c ensemble derivative state 1: -0.0027867955 au
|
||
|
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xc ensemble derivative state 1: 0.0518621507 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.0819734192 au
|
||
|
|
c ensemble derivative state 2: 0.0041801932 au
|
||
|
|
xc ensemble derivative state 2: -0.0777932260 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
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|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.0824752482 au
|
||
|
|
Individual energy state 2: -0.1112337400 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 0.9712415082 au
|
||
|
|
|
||
|
|
x energy contribution : 0.4290245147 au
|
||
|
|
c energy contribution : 0.0220337885 au
|
||
|
|
xc energy contribution : 0.4510583032 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1366223653 au
|
||
|
|
c ensemble derivative : 0.0069669886 au
|
||
|
|
xc ensemble derivative : -0.1296553767 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 26.4288275975 eV
|
||
|
|
|
||
|
|
x energy contribution : 11.6743516823 eV
|
||
|
|
c energy contribution : 0.5995699236 eV
|
||
|
|
xc energy contribution : 12.2739216059 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -3.7176839222 eV
|
||
|
|
c ensemble derivative : 0.1895814172 eV
|
||
|
|
xc ensemble derivative : -3.5281025051 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 7.823 seconds
|
||
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|