423 lines
21 KiB
Plaintext
423 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 0.90000000
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2 0.10000000
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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 0.001313 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 0.023695 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.012 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: 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 | 4.7424289523 | -0.8403310291 | -0.1079943331 | 0.103430 | 2.000010 |
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| 2 | -1.0157030377 | -0.4364732740 | -0.0824015916 | 0.115683 | 2.000000 |
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| 3 | -1.0393106332 | -0.4672957652 | -0.0851657020 | 0.071310 | 2.000001 |
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| 4 | -1.0532384569 | -0.5148342727 | -0.0892536241 | 0.000669 | 2.000001 |
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| 5 | -1.0532416295 | -0.5156696461 | -0.0893331675 | 0.000204 | 2.000001 |
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| 6 | -1.0532417086 | -0.5155580492 | -0.0893237307 | 0.000013 | 2.000001 |
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| 7 | -1.0532417094 | -0.5155557460 | -0.0893235320 | 0.000004 | 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: -2.3404442153 au
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Kinetic energy: 1.0460646425 au
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Potential energy: -3.3865088579 au
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-------------------------------------------------
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Two-electron energy: 0.5729167917 au
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Coulomb energy: 1.1777960697 au
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Exchange energy: -0.5155557460 au
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Correlation energy: -0.0893235320 au
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-------------------------------------------------
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Electronic energy: -1.7675274236 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0532417094 au
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-------------------------------------------------
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KS HOMO energy: -11.648668 eV
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KS LUMO energy: -0.585858 eV
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KS HOMO-LUMO gap: 11.062810 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 0.71101817 0.26038051 -0.20651461 0.40298073 0.00000000
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2 0.15688943 -0.31619688 -0.23969079 6.65005197 0.00000000
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3 0.01041804 3.17511694 0.63952399 -4.29049787 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00986613
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01988087
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6 0.02044618 -0.02154373 -0.01423658 -0.05304756 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.22526730
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.45392753
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9 -0.00905037 -0.23877299 -0.00460115 1.20851318 0.00000000
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10 0.71102302 -0.26050269 -0.20628789 -0.40301660 0.00000000
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11 0.15676030 0.31600972 -0.24034740 -6.65006031 0.00000000
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12 0.01041464 -3.17466394 0.64135112 4.29055992 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00986777
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01988416
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15 -0.02044498 -0.02153571 0.01424968 -0.05304861 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.22524818
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.45388899
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18 0.00908715 -0.23878334 0.00493497 1.20851806 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37032049 0.00000000 0.00000000 0.54748130
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2 0.00000000 -0.88768259 0.00000000 0.00000000 -29.92203514
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3 0.00000000 0.44926497 0.00000000 0.00000000 2.92700172
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4 0.01988087 0.00000000 0.01545927 -0.00116138 0.00000000
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5 0.00986613 0.00000000 0.00116138 0.01545927 0.00000000
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6 0.00000000 0.00847709 0.00000000 0.00000000 0.02214107
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7 0.45392753 0.00000000 -1.97413136 0.14830676 0.00000000
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8 0.22526730 0.00000000 -0.14830676 -1.97413136 0.00000000
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9 0.00000000 1.21677281 0.00000000 0.00000000 -7.52665122
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10 0.00000000 0.37031229 0.00000000 0.00000000 -0.54749904
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11 0.00000000 -0.88699173 0.00000000 0.00000000 29.92205448
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12 0.00000000 0.44929453 0.00000000 0.00000000 -2.92699517
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13 0.01988416 0.00000000 -0.01545513 0.00116107 0.00000000
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14 0.00986777 0.00000000 -0.00116107 -0.01545513 0.00000000
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15 0.00000000 -0.00847802 0.00000000 0.00000000 0.02214045
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16 0.45388899 0.00000000 1.97413998 -0.14830741 0.00000000
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17 0.22524818 0.00000000 0.14830741 1.97413998 0.00000000
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18 0.00000000 -1.21694856 0.00000000 0.00000000 -7.52662367
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11 12 13 14 15
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1 -1.35674268 -1.58549245 0.00000000 0.00000000 0.69671128
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2 0.63671792 -24.89199843 0.00000000 0.00000000 -0.41428126
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3 -0.21378562 0.72381259 0.00000000 0.00000000 0.14542725
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4 0.00000000 0.00000000 -0.16537818 -0.64857273 0.00000000
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5 0.00000000 0.00000000 -0.64857273 0.16537818 0.00000000
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6 -0.01485720 0.45441482 0.00000000 0.00000000 -0.76342856
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7 0.00000000 0.00000000 0.07832972 0.30719000 0.00000000
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8 0.00000000 0.00000000 0.30719000 -0.07832972 0.00000000
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9 0.98328261 -7.04873430 0.00000000 0.00000000 0.47338118
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10 -1.35673659 1.58549200 0.00000000 0.00000000 0.69668678
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11 0.63666515 24.89199548 0.00000000 0.00000000 -0.41427972
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12 -0.21384293 -0.72380570 0.00000000 0.00000000 0.14543135
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13 0.00000000 0.00000000 -0.16537934 -0.64857727 0.00000000
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14 0.00000000 0.00000000 -0.64857727 0.16537934 0.00000000
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15 0.01485651 0.45441667 0.00000000 0.00000000 0.76343626
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16 0.00000000 0.00000000 0.07833324 0.30720380 0.00000000
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17 0.00000000 0.00000000 0.30720380 -0.07833324 0.00000000
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18 -0.98326639 -7.04873427 0.00000000 0.00000000 -0.47338238
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16 17 18
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1 0.00000000 0.00000000 -4.41985767
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2 0.00000000 0.00000000 8.05506858
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3 0.00000000 0.00000000 -0.45254709
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4 1.06095205 0.13257654 0.00000000
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5 -0.13257654 1.06095205 0.00000000
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6 0.00000000 0.00000000 -2.16288944
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7 -0.76569385 -0.09568109 0.00000000
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8 0.09568109 -0.76569385 0.00000000
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9 0.00000000 0.00000000 2.18497658
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10 0.00000000 0.00000000 4.41986139
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11 0.00000000 0.00000000 -8.05506960
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12 0.00000000 0.00000000 0.45254685
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13 -1.06094912 -0.13257618 0.00000000
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14 0.13257618 -1.06094912 0.00000000
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15 0.00000000 0.00000000 -2.16288632
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16 0.76569407 0.09568111 0.00000000
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17 -0.09568111 0.76569407 0.00000000
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18 0.00000000 0.00000000 2.18497604
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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 -0.42808064
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2 -0.02152987
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3 0.00121323
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4 0.08641082
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5 0.12452342
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6 0.12452342
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7 0.27336549
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8 0.32010008
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9 0.32010008
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10 0.40668768
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11 0.49854057
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12 0.95098712
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13 1.25819288
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14 1.25819288
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15 1.70395408
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16 1.87472262
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17 1.87472262
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18 3.26381969
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0532417094 au
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GIC Ensemble energy: -0.9943924944 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: 1.1237951641 au
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Kinetic energy state 2: 0.3464899488 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: -3.6309094419 au
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Potential energy state 2: -1.1869036021 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: 1.3290480147 au
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Hartree energy state 2: 0.4050207144 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: -0.5693599441 au
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Exchange energy state 2: -0.0313179626 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: -0.0948730964 au
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Correlation energy state 2: -0.0393774525 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: -1.1280135894 au
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Individual energy state 2: 0.2081973603 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.3362109497 au
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x energy contribution : 0.5380419816 au
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c energy contribution : 0.0554956439 au
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xc energy contribution : 0.5935376255 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: 36.3601519553 eV
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x energy contribution : 14.6408680554 eV
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c energy contribution : 1.5101133899 eV
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xc energy contribution : 16.1509814453 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 = 5.318 seconds
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