422 lines
21 KiB
Plaintext
422 lines
21 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.97500000
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2 0.02500000
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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 0.000716 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 0.015730 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.008 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: RMFL20 *
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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: RMFL20 *
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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 | 5.1230443974 | -0.9242969330 | -0.1113313930 | 0.110281 | 2.000010 |
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| 2 | -1.0672542378 | -0.4576005114 | -0.0834371863 | 0.136026 | 2.000001 |
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| 3 | -1.0935791407 | -0.4885497088 | -0.0861234593 | 0.093441 | 2.000001 |
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| 4 | -1.1152831970 | -0.5491803161 | -0.0910679346 | 0.003184 | 2.000001 |
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| 5 | -1.1153167226 | -0.5517259531 | -0.0912751230 | 0.000125 | 2.000001 |
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| 6 | -1.1153167436 | -0.5516660860 | -0.0912705961 | 0.000001 | 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: -2.4536176847 au
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Kinetic energy: 1.0685599834 au
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Potential energy: -3.5221776681 au
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-------------------------------------------------
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Two-electron energy: 0.6240152268 au
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Coulomb energy: 1.2669519090 au
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Exchange energy: -0.5516660860 au
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Correlation energy: -0.0912705961 au
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-------------------------------------------------
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Electronic energy: -1.8296024579 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1153167436 au
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-------------------------------------------------
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KS HOMO energy: -10.601689 eV
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KS LUMO energy: -0.059082 eV
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KS HOMO-LUMO gap: 10.542607 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 -0.69417624 0.23541063 -0.20560738 -0.38851539 0.00000000
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2 -0.16627433 -0.49370141 -0.25838736 -7.03763568 0.00000000
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3 -0.01292564 3.32026176 0.64827273 4.21891913 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00006545
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01753557
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6 -0.01819599 -0.01903070 -0.01388312 0.05306089 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00189936
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.50891985
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9 0.00900852 -0.26856940 0.01315202 -1.29562068 0.00000000
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10 -0.69417624 -0.23541063 -0.20560738 0.38851539 0.00000000
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11 -0.16627433 0.49370141 -0.25838736 7.03763568 0.00000000
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12 -0.01292564 -3.32026176 0.64827273 -4.21891913 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00006545
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01753557
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15 0.01819599 -0.01903070 0.01388312 0.05306089 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00189936
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.50891985
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18 -0.00900852 -0.26856940 -0.01315202 -1.29562068 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.36925119 0.00000000 0.00000000 -0.53032224
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2 0.00000000 0.87707934 0.00000000 0.00000000 30.12598913
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3 0.00000000 -0.43693168 0.00000000 0.00000000 -2.87492113
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4 0.01753557 0.00000000 -0.01757030 -0.00002700 0.00000000
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5 -0.00006545 0.00000000 0.00002700 -0.01757030 0.00000000
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6 0.00000000 -0.00638269 0.00000000 0.00000000 -0.02518634
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7 0.50891985 0.00000000 1.98118621 0.00304413 0.00000000
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8 -0.00189936 0.00000000 -0.00304413 1.98118621 0.00000000
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9 0.00000000 -1.22725843 0.00000000 0.00000000 7.59794872
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10 0.00000000 -0.36925119 0.00000000 0.00000000 0.53032224
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11 0.00000000 0.87707934 0.00000000 0.00000000 -30.12598913
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12 0.00000000 -0.43693168 0.00000000 0.00000000 2.87492113
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13 0.01753557 0.00000000 0.01757030 0.00002700 0.00000000
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14 -0.00006545 0.00000000 -0.00002700 0.01757030 0.00000000
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15 0.00000000 0.00638269 0.00000000 0.00000000 -0.02518634
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16 0.50891985 0.00000000 -1.98118621 -0.00304413 0.00000000
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17 -0.00189936 0.00000000 0.00304413 -1.98118621 0.00000000
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18 0.00000000 1.22725843 0.00000000 0.00000000 7.59794872
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11 12 13 14 15
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1 -1.36884625 1.58097847 0.00000000 0.00000000 0.69077959
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2 0.64359217 24.55409041 0.00000000 0.00000000 -0.41071235
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3 -0.21664886 -0.70195636 0.00000000 0.00000000 0.14393300
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4 0.00000000 0.00000000 0.11276872 -0.65990003 0.00000000
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5 0.00000000 0.00000000 0.65990003 0.11276872 0.00000000
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6 -0.01350554 -0.46195485 0.00000000 0.00000000 -0.76354146
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7 0.00000000 0.00000000 -0.05280620 0.30901133 0.00000000
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8 0.00000000 0.00000000 -0.30901133 -0.05280620 0.00000000
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9 0.97099788 6.96060329 0.00000000 0.00000000 0.47171991
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10 -1.36884625 -1.58097847 0.00000000 0.00000000 0.69077959
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11 0.64359217 -24.55409041 0.00000000 0.00000000 -0.41071235
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12 -0.21664886 0.70195636 0.00000000 0.00000000 0.14393300
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13 0.00000000 0.00000000 0.11276872 -0.65990003 0.00000000
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14 0.00000000 0.00000000 0.65990003 0.11276872 0.00000000
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15 0.01350554 -0.46195485 0.00000000 0.00000000 0.76354146
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16 0.00000000 0.00000000 -0.05280620 0.30901133 0.00000000
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17 0.00000000 0.00000000 -0.30901133 -0.05280620 0.00000000
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18 -0.97099788 6.96060329 0.00000000 0.00000000 -0.47171991
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16 17 18
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1 0.00000000 0.00000000 -4.42626593
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2 0.00000000 0.00000000 7.99355680
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3 0.00000000 0.00000000 -0.45083889
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4 -1.06377141 0.10730599 0.00000000
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5 0.10730599 1.06377141 0.00000000
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6 0.00000000 0.00000000 -2.16128010
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7 0.76393867 -0.07706091 0.00000000
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8 -0.07706091 -0.76393867 0.00000000
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9 0.00000000 0.00000000 2.16725341
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10 0.00000000 0.00000000 4.42626593
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11 0.00000000 0.00000000 -7.99355680
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12 0.00000000 0.00000000 0.45083889
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13 1.06377141 -0.10730599 0.00000000
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14 -0.10730599 -1.06377141 0.00000000
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15 0.00000000 0.00000000 -2.16128010
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16 -0.76393867 0.07706091 0.00000000
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17 0.07706091 0.76393867 0.00000000
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18 0.00000000 0.00000000 2.16725341
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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 -0.38960488
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2 -0.00217121
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3 0.01620545
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4 0.10658700
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5 0.14303348
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6 0.14303348
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7 0.29378829
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8 0.33802273
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9 0.33802273
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10 0.42707929
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11 0.52213276
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12 0.98113718
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13 1.29350850
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14 1.29350850
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15 1.73940715
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16 1.90789409
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17 1.90789409
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18 3.30040776
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.1153167436 au
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GIC Ensemble energy: -1.0991694389 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: 1.0878933934 au
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Kinetic energy state 2: 0.3145569932 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: -3.5835708733 au
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Potential energy state 2: -1.1278426625 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: 1.3059948074 au
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Hartree energy state 2: 0.3902958379 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: -0.5660796183 au
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Exchange energy state 2: 0.0104616741 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: -0.0927983924 au
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Correlation energy state 2: -0.0318113260 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: 0.0043371054 au
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c ensemble derivative state 1: -0.0002212746 au
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xc ensemble derivative state 1: 0.0041158308 au
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x ensemble derivative state 2: -0.1691471093 au
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c ensemble derivative state 2: 0.0086297096 au
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xc ensemble derivative state 2: -0.1605173997 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: -1.1301591382 au
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Individual energy state 2: 0.1094288313 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2395879695 au
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x energy contribution : 0.5765412924 au
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c energy contribution : 0.0609870663 au
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xc energy contribution : 0.6375283587 au
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x ensemble derivative : -0.1734842146 au
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c ensemble derivative : 0.0088509842 au
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xc ensemble derivative : -0.1646332304 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 33.7309067442 eV
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x energy contribution : 15.6884876641 eV
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c energy contribution : 1.6595426035 eV
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xc energy contribution : 17.3480302677 eV
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x ensemble derivative : -4.7207459329 eV
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c ensemble derivative : 0.2408475483 eV
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xc ensemble derivative : -4.4798983846 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.891 seconds
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