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 1.00000000
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2 0.00000000
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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 0.001167 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 0.027388 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 | 5.2327078176 | -0.9464625542 | -0.1155891503 | 0.114869 | 2.000011 |
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| 2 | -1.0839458118 | -0.4634635635 | -0.0861599653 | 0.142292 | 2.000001 |
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| 3 | -1.1106784938 | -0.4953616734 | -0.0890109580 | 0.096947 | 2.000001 |
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| 4 | -1.1318154853 | -0.5551364267 | -0.0939771428 | 0.003715 | 2.000001 |
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| 5 | -1.1318559984 | -0.5578973475 | -0.0942017650 | 0.000102 | 2.000001 |
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| 6 | -1.1318560054 | -0.5578717842 | -0.0941999686 | 0.000009 | 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: -2.4907961172 au
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Kinetic energy: 1.0733043760 au
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Potential energy: -3.5641004932 au
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-------------------------------------------------
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Two-electron energy: 0.6446543975 au
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Coulomb energy: 1.2967261503 au
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Exchange energy: -0.5578717842 au
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Correlation energy: -0.0941999686 au
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-------------------------------------------------
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Electronic energy: -1.8461417197 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1318560054 au
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-------------------------------------------------
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KS HOMO energy: -10.192668 eV
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KS LUMO energy: 0.326039 eV
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KS HOMO-LUMO gap: 10.518708 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 0.68692170 0.24564601 -0.21360987 -0.37342362 0.00000000
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2 0.17042968 -0.06240918 -0.25745786 -6.97652122 0.00000000
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3 0.01356855 3.11509901 0.64768357 4.35871298 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01305543
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00879389
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6 0.01736099 -0.02103308 -0.01370031 0.05157632 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.42280719
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.28479492
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9 -0.00873902 -0.18240381 0.01763239 -1.28535163 0.00000000
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10 0.68690065 -0.24566575 -0.21358326 0.37343225 0.00000000
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11 0.17043260 0.06239465 -0.25746732 6.97651936 0.00000000
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12 0.01356776 -3.11505933 0.64785423 -4.35871569 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.01305404
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00879296
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15 -0.01736254 -0.02103073 0.01370251 0.05157398 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.42278050
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.28477693
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18 0.00873432 -0.18239339 -0.01761593 -1.28536578 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.36584874 0.00000000 0.00000000 0.52227730
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2 0.00000000 0.87339861 0.00000000 0.00000000 -30.23396139
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3 0.00000000 -0.43543647 0.00000000 0.00000000 2.89784637
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4 0.00879389 0.00000000 -0.01815183 -0.00127612 0.00000000
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5 -0.01305543 0.00000000 0.00127612 -0.01815183 0.00000000
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6 0.00000000 -0.00584295 0.00000000 0.00000000 0.02600260
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7 0.28479492 0.00000000 1.97675463 0.13897119 0.00000000
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8 -0.42280719 0.00000000 -0.13897119 1.97675463 0.00000000
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9 0.00000000 -1.23215597 0.00000000 0.00000000 -7.62900192
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10 0.00000000 -0.36582832 0.00000000 0.00000000 -0.52224232
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11 0.00000000 0.87360681 0.00000000 0.00000000 30.23394015
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12 0.00000000 -0.43546096 0.00000000 0.00000000 -2.89783730
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13 0.00879296 0.00000000 0.01815205 0.00127614 0.00000000
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14 -0.01305404 0.00000000 -0.00127614 0.01815205 0.00000000
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15 0.00000000 0.00584452 0.00000000 0.00000000 0.02600526
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16 0.28477693 0.00000000 -1.97676348 -0.13897182 0.00000000
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17 -0.42278050 0.00000000 0.13897182 -1.97676348 0.00000000
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18 0.00000000 1.23210506 0.00000000 0.00000000 -7.62897663
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11 12 13 14 15
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1 -1.37328005 -1.57882485 0.00000000 0.00000000 0.68861375
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2 0.64779420 -24.44932929 0.00000000 0.00000000 -0.40979498
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3 -0.22118192 0.69394400 0.00000000 0.00000000 0.14367619
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4 0.00000000 0.00000000 -0.21701240 -0.63337215 0.00000000
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5 0.00000000 0.00000000 -0.63337215 0.21701240 0.00000000
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6 -0.01290522 0.46482390 0.00000000 0.00000000 -0.76358286
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7 0.00000000 0.00000000 0.10117165 0.29527947 0.00000000
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8 0.00000000 0.00000000 0.29527947 -0.10117165 0.00000000
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9 0.96462673 -6.93296633 0.00000000 0.00000000 0.47166997
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10 -1.37327863 1.57883932 0.00000000 0.00000000 0.68864953
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11 0.64883121 24.44932167 0.00000000 0.00000000 -0.40977753
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12 -0.22126534 -0.69394141 0.00000000 0.00000000 0.14367877
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13 0.00000000 0.00000000 -0.21700752 -0.63335791 0.00000000
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14 0.00000000 0.00000000 -0.63335791 0.21700752 0.00000000
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15 0.01290859 0.46481886 0.00000000 0.00000000 0.76357481
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16 0.00000000 0.00000000 0.10116769 0.29526790 0.00000000
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17 0.00000000 0.00000000 0.29526790 -0.10116769 0.00000000
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18 -0.96489712 -6.93296223 0.00000000 0.00000000 -0.47167689
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16 17 18
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1 0.00000000 0.00000000 -4.42873272
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2 0.00000000 0.00000000 7.97562330
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3 0.00000000 0.00000000 -0.45103679
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4 1.06617570 0.07975626 0.00000000
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5 -0.07975626 1.06617570 0.00000000
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6 0.00000000 0.00000000 -2.16067118
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7 -0.76451679 -0.05719039 0.00000000
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8 0.05719039 -0.76451679 0.00000000
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9 0.00000000 0.00000000 2.16186988
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10 0.00000000 0.00000000 4.42873098
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11 0.00000000 0.00000000 -7.97562231
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12 0.00000000 0.00000000 0.45103646
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13 -1.06618512 -0.07975697 0.00000000
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14 0.07975697 -1.06618512 0.00000000
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15 0.00000000 0.00000000 -2.16067511
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16 0.76452022 0.05719064 0.00000000
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17 -0.05719064 0.76452022 0.00000000
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18 0.00000000 0.00000000 2.16187175
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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 -0.37457365
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2 0.01198172
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3 0.02740596
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4 0.12145824
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5 0.15014702
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6 0.15014702
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7 0.30359098
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8 0.34557850
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9 0.34557850
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10 0.43744614
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11 0.53252226
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12 0.99383861
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13 1.30738712
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14 1.30738712
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15 1.75367748
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16 1.92107853
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17 1.92107853
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18 3.31506424
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.1318560054 au
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GIC Ensemble energy: -1.1318560054 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: 1.0733043760 au
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Kinetic energy state 2: 0.3404263590 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: -3.5641004932 au
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Potential energy state 2: -1.1821274766 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
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-------------------------------------------------
|
||
|
|
Hartree energy state 1: 1.2967261503 au
|
||
|
|
Hartree energy state 2: 0.4072259566 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.5578717842 au
|
||
|
|
Exchange energy state 2: 0.0163966816 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0941999686 au
|
||
|
|
Correlation energy state 2: -0.0280964023 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0000000000 au
|
||
|
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: 0.0000000000 au
|
||
|
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.1318560054 au
|
||
|
|
Individual energy state 2: 0.2681108326 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 1.3999668380 au
|
||
|
|
|
||
|
|
x energy contribution : 0.5742684658 au
|
||
|
|
c energy contribution : 0.0661035663 au
|
||
|
|
xc energy contribution : 0.6403720321 au
|
||
|
|
|
||
|
|
x ensemble derivative : 0.0000000000 au
|
||
|
|
c ensemble derivative : 0.0000000000 au
|
||
|
|
xc ensemble derivative : 0.0000000000 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 38.0950380444 eV
|
||
|
|
|
||
|
|
x energy contribution : 15.6266409026 eV
|
||
|
|
c energy contribution : 1.7987696604 eV
|
||
|
|
xc energy contribution : 17.4254105631 eV
|
||
|
|
|
||
|
|
x ensemble derivative : 0.0000000000 eV
|
||
|
|
c ensemble derivative : 0.0000000000 eV
|
||
|
|
xc ensemble derivative : 0.0000000000 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 3.910 seconds
|
||
|
|
|