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 0.85000000
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2 0.15000000
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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 0.001119 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 0.016465 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 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 | 4.4969561118 | -0.7928289718 | -0.1047102870 | 0.097822 | 2.000009 |
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| 2 | -0.9813823322 | -0.4265474726 | -0.0810755353 | 0.101294 | 2.000000 |
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| 3 | -1.0033955958 | -0.4595546516 | -0.0840789920 | 0.053504 | 2.000001 |
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| 4 | -1.0118196445 | -0.4964670584 | -0.0873225669 | 0.000417 | 2.000001 |
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| 5 | -1.0118198932 | -0.4965985094 | -0.0873388917 | 0.000185 | 2.000001 |
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| 6 | -1.0118199701 | -0.4964809486 | -0.0873280824 | 0.000010 | 2.000001 |
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| 7 | -1.0118199705 | -0.4964827617 | -0.0873282289 | 0.000003 | 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: -2.2677717913 au
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Kinetic energy: 1.0332568326 au
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Potential energy: -3.3010286239 au
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-------------------------------------------------
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Two-electron energy: 0.5416661065 au
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Coulomb energy: 1.1254770971 au
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Exchange energy: -0.4964827617 au
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Correlation energy: -0.0873282289 au
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-------------------------------------------------
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Electronic energy: -1.7261056848 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0118199705 au
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-------------------------------------------------
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KS HOMO energy: -12.323527 eV
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KS LUMO energy: -0.843896 eV
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KS HOMO-LUMO gap: 11.479632 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 0.72194098 0.28621317 -0.21032099 0.40824088 0.00000000
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2 0.15045291 -0.09470853 -0.22559596 6.35117662 0.00000000
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3 0.00888034 2.99070619 0.63445175 -4.39089039 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01596367
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01968197
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6 0.02199781 -0.02413527 -0.01460283 -0.05253668 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.31825475
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.39238347
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9 -0.00906077 -0.20189867 -0.01557917 1.14451030 0.00000000
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10 0.72193705 -0.28616617 -0.21042571 -0.40822423 0.00000000
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11 0.15053385 0.09478632 -0.22524432 -6.35116900 0.00000000
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12 0.00888017 -2.99089113 0.63381127 4.39085557 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01596218
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01968014
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15 -0.02199876 -0.02413808 0.01459769 -0.05253573 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.31826700
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.39239857
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18 0.00903721 -0.20188718 0.01540977 1.14451271 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37223677 0.00000000 0.00000000 0.55908748
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2 0.00000000 -0.89463529 0.00000000 0.00000000 -29.76950037
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3 0.00000000 0.45832241 0.00000000 0.00000000 2.96771113
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4 0.01968197 0.00000000 -0.01395090 0.00010957 0.00000000
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5 0.01596367 0.00000000 -0.00010957 -0.01395090 0.00000000
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6 0.00000000 0.01017916 0.00000000 0.00000000 0.01983551
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7 0.39238347 0.00000000 1.97851994 -0.01553937 0.00000000
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8 0.31825475 0.00000000 0.01553937 1.97851994 0.00000000
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9 0.00000000 1.20818749 0.00000000 0.00000000 -7.47342767
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10 0.00000000 0.37223273 0.00000000 0.00000000 -0.55908334
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11 0.00000000 -0.89503852 0.00000000 0.00000000 29.76949358
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12 0.00000000 0.45830935 0.00000000 0.00000000 -2.96771686
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13 0.01968014 0.00000000 0.01395339 -0.00010959 0.00000000
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14 0.01596218 0.00000000 0.00010959 0.01395339 0.00000000
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15 0.00000000 -0.01017979 0.00000000 0.00000000 0.01983644
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16 0.39239857 0.00000000 -1.97851647 0.01553934 0.00000000
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17 0.31826700 0.00000000 -0.01553934 -1.97851647 0.00000000
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18 0.00000000 -1.20808696 0.00000000 0.00000000 -7.47344445
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11 12 13 14 15
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1 -1.34774868 -1.58836710 0.00000000 0.00000000 0.70068782
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2 0.63133813 -25.13842027 0.00000000 0.00000000 -0.41694386
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3 -0.21274945 0.73926492 0.00000000 0.00000000 0.14655247
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4 0.00000000 0.00000000 -0.12858163 -0.65674933 0.00000000
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5 0.00000000 0.00000000 -0.65674933 0.12858163 0.00000000
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6 -0.01559911 0.44902600 0.00000000 0.00000000 -0.76334974
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7 0.00000000 0.00000000 0.06137025 0.31345746 0.00000000
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8 0.00000000 0.00000000 0.31345746 -0.06137025 0.00000000
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9 0.99307029 -7.11273428 0.00000000 0.00000000 0.47506491
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10 -1.34775068 1.58836759 0.00000000 0.00000000 0.70070745
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11 0.63125666 25.13842057 0.00000000 0.00000000 -0.41694555
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12 -0.21271454 -0.73926845 0.00000000 0.00000000 0.14655060
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13 0.00000000 0.00000000 -0.12858084 -0.65674531 0.00000000
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14 0.00000000 0.00000000 -0.65674531 0.12858084 0.00000000
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15 0.01559949 0.44902418 0.00000000 0.00000000 0.76334404
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16 0.00000000 0.00000000 0.06136840 0.31344803 0.00000000
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17 0.00000000 0.00000000 0.31344803 -0.06136840 0.00000000
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18 -0.99305151 -7.11273653 0.00000000 0.00000000 -0.47506449
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16 17 18
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1 0.00000000 0.00000000 -4.41530223
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2 0.00000000 0.00000000 8.10173356
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3 0.00000000 0.00000000 -0.45398545
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4 1.06691988 0.07012446 0.00000000
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5 -0.07012446 1.06691988 0.00000000
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6 0.00000000 0.00000000 -2.16401966
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7 -0.77284709 -0.05079621 0.00000000
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8 0.05079621 -0.77284709 0.00000000
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9 0.00000000 0.00000000 2.19832951
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10 0.00000000 0.00000000 4.41529943
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11 0.00000000 0.00000000 -8.10173267
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12 0.00000000 0.00000000 0.45398551
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13 -1.06692246 -0.07012463 0.00000000
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14 0.07012463 -1.06692246 0.00000000
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15 0.00000000 0.00000000 -2.16402206
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16 0.77284723 0.05079622 0.00000000
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17 -0.05079622 0.77284723 0.00000000
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18 0.00000000 0.00000000 2.19833009
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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 -0.45288128
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2 -0.03101260
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3 -0.00545782
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4 0.07634066
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5 0.11331194
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6 0.11331194
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7 0.26209412
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8 0.30982052
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9 0.30982052
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10 0.39533314
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11 0.48463605
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12 0.93268235
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13 1.23591639
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14 1.23591639
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15 1.68167470
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16 1.85400515
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17 1.85400515
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18 3.24048834
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0118199705 au
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GIC Ensemble energy: -0.9310669237 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: 1.1476248846 au
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Kinetic energy state 2: 0.3851712044 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: -3.6616729240 au
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Potential energy state 2: -1.2573775897 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: 1.3441967347 au
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Hartree energy state 2: 0.4244194625 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: -0.5734874731 au
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Exchange energy state 2: -0.0601227302 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: -0.0950781110 au
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Correlation energy state 2: -0.0434122306 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: -1.1241311745 au
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Individual energy state 2: 0.1629638306 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2870950051 au
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x energy contribution : 0.5133647429 au
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c energy contribution : 0.0516658804 au
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xc energy contribution : 0.5650306233 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: 35.0236390277 eV
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x energy contribution : 13.9693661876 eV
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c energy contribution : 1.4059002160 eV
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xc energy contribution : 15.3752664036 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 = 4.860 seconds
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