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 0.75000000
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2 0.25000000
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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 0.001178 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 0.020511 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.013 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 3.9059320634 | -0.7017437517 | -0.0984596453 | 0.092004 | 2.000008 |
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| 2 | -0.9043967567 | -0.4064820662 | -0.0787443943 | 0.076604 | 2.000000 |
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| 3 | -0.9224783181 | -0.4453869782 | -0.0825062656 | 0.023843 | 2.000001 |
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| 4 | -0.9244914687 | -0.4627385989 | -0.0840567319 | 0.000355 | 2.000001 |
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| 5 | -0.9244917015 | -0.4627705116 | -0.0840607253 | 0.000121 | 2.000001 |
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| 6 | -0.9244917503 | -0.4626684542 | -0.0840501249 | 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: -2.1284138414 au
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Kinetic energy: 1.0122997278 au
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Potential energy: -3.1407135693 au
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-------------------------------------------------
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Two-electron energy: 0.4896363769 au
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Coulomb energy: 1.0363549560 au
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Exchange energy: -0.4626684542 au
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Correlation energy: -0.0840501249 au
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-------------------------------------------------
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Electronic energy: -1.6387774646 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9244917503 au
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-------------------------------------------------
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KS HOMO energy: -13.535063 eV
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KS LUMO energy: -1.266068 eV
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KS HOMO-LUMO gap: 12.268995 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 0.74139902 -0.34148330 0.22050484 0.41185549 0.00000000
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2 0.13867275 -0.31533252 0.19709382 5.77990609 0.00000000
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3 0.00662288 -2.59181556 -0.62162296 -4.58268649 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02161257
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02247874
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6 0.02504909 0.02936421 0.01550311 -0.05091969 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.34822183
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.36217751
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9 -0.00914583 0.13634104 0.03335415 1.02674506 0.00000000
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10 0.74139902 0.34148330 0.22050484 -0.41185549 0.00000000
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11 0.13867275 0.31533252 0.19709382 -5.77990609 0.00000000
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12 0.00662288 2.59181556 -0.62162296 4.58268649 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.02161257
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02247874
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15 -0.02504909 0.02936421 -0.01550311 -0.05091969 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.34822183
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.36217751
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18 0.00914583 0.13634104 -0.03335415 1.02674506 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37781539 0.00000000 0.00000000 0.58079016
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2 0.00000000 -0.90918297 0.00000000 0.00000000 -29.45727150
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3 0.00000000 0.47541159 0.00000000 0.00000000 3.04392728
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4 0.02247874 0.00000000 -0.01071378 0.00229186 0.00000000
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5 -0.02161257 0.00000000 -0.00229186 -0.01071378 0.00000000
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6 0.00000000 0.01368306 0.00000000 0.00000000 0.01558731
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7 0.36217751 0.00000000 1.93267552 -0.41343221 0.00000000
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8 -0.34822183 0.00000000 0.41343221 1.93267552 0.00000000
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9 0.00000000 1.18908368 0.00000000 0.00000000 -7.36683101
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10 0.00000000 0.37781539 0.00000000 0.00000000 -0.58079016
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11 0.00000000 -0.90918297 0.00000000 0.00000000 29.45727150
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12 0.00000000 0.47541159 0.00000000 0.00000000 -3.04392728
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13 0.02247874 0.00000000 0.01071378 -0.00229186 0.00000000
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14 -0.02161257 0.00000000 0.00229186 0.01071378 0.00000000
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15 0.00000000 -0.01368306 0.00000000 0.00000000 0.01558731
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16 0.36217751 0.00000000 -1.93267552 0.41343221 0.00000000
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17 -0.34822183 0.00000000 -0.41343221 -1.93267552 0.00000000
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18 0.00000000 -1.18908368 0.00000000 0.00000000 -7.36683101
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11 12 13 14 15
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1 -1.32986029 -1.59350726 0.00000000 0.00000000 0.70841389
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2 0.61934520 -25.60791233 0.00000000 0.00000000 -0.42225184
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3 -0.21067355 0.76929761 0.00000000 0.00000000 0.14875766
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4 0.00000000 0.00000000 -0.04111539 -0.66770462 0.00000000
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5 0.00000000 0.00000000 -0.66770462 0.04111539 0.00000000
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6 -0.01681407 0.43850133 0.00000000 0.00000000 -0.76315450
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7 0.00000000 0.00000000 0.01990120 0.32319106 0.00000000
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8 0.00000000 0.00000000 0.32319106 -0.01990120 0.00000000
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9 1.01366043 -7.23423238 0.00000000 0.00000000 0.47869651
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10 -1.32986029 1.59350726 0.00000000 0.00000000 0.70841389
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11 0.61934520 25.60791233 0.00000000 0.00000000 -0.42225184
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12 -0.21067355 -0.76929761 0.00000000 0.00000000 0.14875766
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13 0.00000000 0.00000000 -0.04111539 -0.66770462 0.00000000
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14 0.00000000 0.00000000 -0.66770462 0.04111539 0.00000000
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15 0.01681407 0.43850133 0.00000000 0.00000000 0.76315450
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16 0.00000000 0.00000000 0.01990120 0.32319106 0.00000000
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17 0.00000000 0.00000000 0.32319106 -0.01990120 0.00000000
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18 -1.01366043 -7.23423238 0.00000000 0.00000000 -0.47869651
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16 17 18
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1 0.00000000 0.00000000 -4.40637138
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2 0.00000000 0.00000000 8.19419410
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3 0.00000000 0.00000000 -0.45689308
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4 1.06468861 0.09874730 0.00000000
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5 -0.09874730 1.06468861 0.00000000
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6 0.00000000 0.00000000 -2.16618662
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7 -0.77672276 -0.07203916 0.00000000
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8 0.07203916 -0.77672276 0.00000000
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9 0.00000000 0.00000000 2.22473847
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10 0.00000000 0.00000000 4.40637138
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11 0.00000000 0.00000000 -8.19419410
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12 0.00000000 0.00000000 0.45689308
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13 -1.06468861 -0.09874730 0.00000000
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14 0.09874730 -1.06468861 0.00000000
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15 0.00000000 0.00000000 -2.16618662
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16 0.77672276 0.07203916 0.00000000
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17 -0.07203916 0.77672276 0.00000000
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18 0.00000000 0.00000000 2.22473847
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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 -0.49740439
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2 -0.04652712
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3 -0.01483770
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4 0.06168060
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5 0.09431603
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6 0.09431603
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7 0.24429817
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8 0.29300137
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9 0.29300137
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10 0.37700097
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11 0.46147120
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12 0.90172136
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13 1.19684483
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14 1.19684483
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15 1.64270841
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16 1.81807560
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17 1.81807560
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18 3.19925837
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9244917503 au
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GIC Ensemble energy: -0.8144423738 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: 1.1911363030 au
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Kinetic energy state 2: 0.4757900023 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: -3.7164834033 au
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Potential energy state 2: -1.4134040672 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: 1.3714758020 au
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Hartree energy state 2: 0.4711899236 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: -0.5783961984 au
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Exchange energy state 2: -0.1154852218 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: -0.0952772427 au
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Correlation energy state 2: -0.0503687716 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: -1.1132590249 au
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Individual energy state 2: 0.0820075797 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1952666046 au
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x energy contribution : 0.4629109766 au
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c energy contribution : 0.0449084711 au
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xc energy contribution : 0.5078194477 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: 32.5248609744 eV
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x energy contribution : 12.5964492771 eV
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c energy contribution : 1.2220217416 eV
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xc energy contribution : 13.8184710187 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 = 4.641 seconds
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