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 0.67500000
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2 0.32500000
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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 0.000760 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 0.019030 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: 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 | 3.5836634669 | -0.6414731387 | -0.0943656552 | 0.083123 | 2.000007 |
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| 2 | -0.8412816908 | -0.3934945322 | -0.0774392906 | 0.061203 | 2.000000 |
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| 3 | -0.8551545734 | -0.4380541512 | -0.0819673823 | 0.006393 | 2.000001 |
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| 4 | -0.8553581541 | -0.4399874531 | -0.0820077903 | 0.000765 | 2.000001 |
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| 5 | -0.8553631311 | -0.4410341724 | -0.0821201424 | 0.000104 | 2.000001 |
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| 6 | -0.8553631747 | -0.4409374601 | -0.0821096319 | 0.000006 | 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: -2.0280309703 au
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Kinetic energy: 1.0015215997 au
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Potential energy: -3.0295525700 au
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-------------------------------------------------
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Two-electron energy: 0.4583820813 au
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Coulomb energy: 0.9814291733 au
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Exchange energy: -0.4409374601 au
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Correlation energy: -0.0821096319 au
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-------------------------------------------------
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Electronic energy: -1.5696488890 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8553631747 au
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-------------------------------------------------
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KS HOMO energy: -14.334913 eV
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KS LUMO energy: -1.531935 eV
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KS HOMO-LUMO gap: 12.802978 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 -0.75421451 -0.38221845 0.22853057 0.41113853 0.00000000
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2 -0.13047866 -0.55211643 0.17775213 5.39251495 0.00000000
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3 -0.00551153 -2.30849869 -0.61292162 -4.69484128 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02423983
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02553626
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6 -0.02723924 0.03294509 0.01630029 -0.04951854 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.34454595
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.36297347
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9 0.00926179 0.10063425 0.04359006 0.94971625 0.00000000
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10 -0.75421957 0.38221249 0.22854357 -0.41113402 0.00000000
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11 -0.13048177 0.55211313 0.17774718 -5.39251609 0.00000000
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12 -0.00551139 2.30851054 -0.61290774 4.69483774 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.02424009
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02553653
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15 0.02723890 0.03294595 -0.01629942 -0.04951923 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.34455373
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.36298167
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18 -0.00926169 0.10063748 -0.04358076 0.94971230 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38327211 0.00000000 0.00000000 0.59589299
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2 0.00000000 -0.91920918 0.00000000 0.00000000 -29.22081768
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3 0.00000000 0.48691484 0.00000000 0.00000000 3.09476489
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4 -0.02553626 0.00000000 0.00803144 0.00356613 0.00000000
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5 -0.02423983 0.00000000 -0.00356613 0.00803144 0.00000000
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6 0.00000000 0.01630717 0.00000000 0.00000000 0.01276558
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7 -0.36297347 0.00000000 -1.80489314 -0.80141169 0.00000000
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8 -0.34454595 0.00000000 0.80141169 -1.80489314 0.00000000
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9 0.00000000 1.17384523 0.00000000 0.00000000 -7.28797155
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10 0.00000000 0.38327792 0.00000000 0.00000000 -0.59590379
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11 0.00000000 -0.91916580 0.00000000 0.00000000 29.22082359
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12 0.00000000 0.48690298 0.00000000 0.00000000 -3.09476794
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13 -0.02553653 0.00000000 -0.00803168 -0.00356624 0.00000000
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14 -0.02424009 0.00000000 0.00356624 -0.00803168 0.00000000
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15 0.00000000 -0.01630675 0.00000000 0.00000000 0.01276493
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16 -0.36298167 0.00000000 1.80489048 0.80141051 0.00000000
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17 -0.34455373 0.00000000 -0.80141051 1.80489048 0.00000000
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18 0.00000000 -1.17385566 0.00000000 0.00000000 -7.28798096
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11 12 13 14 15
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1 -1.31675028 1.59671856 0.00000000 0.00000000 0.71387898
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2 0.60963939 25.93571911 0.00000000 0.00000000 -0.42611922
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3 -0.20884961 -0.79095957 0.00000000 0.00000000 0.15033564
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4 0.00000000 0.00000000 -0.18895871 -0.64151767 0.00000000
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5 0.00000000 0.00000000 -0.64151767 0.18895871 0.00000000
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6 -0.01750910 -0.43091590 0.00000000 0.00000000 -0.76299467
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7 0.00000000 0.00000000 0.09234225 0.31350332 0.00000000
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8 0.00000000 0.00000000 0.31350332 -0.09234225 0.00000000
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9 1.02961543 7.31881703 0.00000000 0.00000000 0.48149509
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10 -1.31674826 -1.59671555 0.00000000 0.00000000 0.71387039
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11 0.60932939 -25.93572102 0.00000000 0.00000000 -0.42612014
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12 -0.20881830 0.79096050 0.00000000 0.00000000 0.15033458
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13 0.00000000 0.00000000 -0.18895970 -0.64152102 0.00000000
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14 0.00000000 0.00000000 -0.64152102 0.18895970 0.00000000
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15 0.01750840 -0.43091704 0.00000000 0.00000000 0.76299668
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16 0.00000000 0.00000000 0.09234293 0.31350562 0.00000000
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17 0.00000000 0.00000000 0.31350562 -0.09234293 0.00000000
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18 -1.02953631 7.31881783 0.00000000 0.00000000 -0.48149428
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16 17 18
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1 0.00000000 0.00000000 -4.39990942
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2 0.00000000 0.00000000 8.26108912
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3 0.00000000 0.00000000 -0.45899688
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4 -1.06531319 0.09201005 0.00000000
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5 0.09201005 1.06531319 0.00000000
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6 0.00000000 0.00000000 -2.16770811
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7 0.78115515 -0.06746760 0.00000000
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8 -0.06746760 -0.78115515 0.00000000
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9 0.00000000 0.00000000 2.24383657
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10 0.00000000 0.00000000 4.39990994
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11 0.00000000 0.00000000 -8.26108940
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12 0.00000000 0.00000000 0.45899700
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13 1.06531100 -0.09200986 0.00000000
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14 -0.09200986 -1.06531100 0.00000000
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15 0.00000000 0.00000000 -2.16770717
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16 -0.78115428 0.06746753 0.00000000
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17 0.06746753 0.78115428 0.00000000
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18 0.00000000 0.00000000 2.24383614
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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 -0.52679834
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2 -0.05629756
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3 -0.01961388
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4 0.05422070
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5 0.08267983
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6 0.08267983
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7 0.23437760
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8 0.28322627
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9 0.28322627
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10 0.36626272
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11 0.44742660
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12 0.88278743
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13 1.17176226
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14 1.17176226
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15 1.61774332
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16 1.79522325
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17 1.79522325
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18 3.17253207
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8553631747 au
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GIC Ensemble energy: -0.7336213859 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: 1.2205176512 au
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Kinetic energy state 2: 0.5466836465 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: -3.7525217316 au
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Potential energy state 2: -1.5280012344 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: 1.3896199191 au
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Hartree energy state 2: 0.5082385129 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: -0.5792323306 au
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Exchange energy state 2: -0.1537096521 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: -0.0952546021 au
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Correlation energy state 2: -0.0548085401 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: -1.1025853796 au
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Individual energy state 2: 0.0326884471 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1352738267 au
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x energy contribution : 0.4255226784 au
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c energy contribution : 0.0404460620 au
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xc energy contribution : 0.4659687404 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: 30.8923743370 eV
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x energy contribution : 11.5790618629 eV
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c energy contribution : 1.1005934061 eV
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xc energy contribution : 12.6796552690 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 = 4.598 seconds
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