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 0.70000000
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2 0.30000000
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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 0.000739 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 0.016338 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: 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 | 3.6002138946 | -0.7214142758 | -0.0752283752 | 0.088125 | 2.000007 |
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| 2 | -0.8907190157 | -0.4450212281 | -0.0631795488 | 0.062713 | 2.000000 |
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| 3 | -0.9045610924 | -0.4923534198 | -0.0663074687 | 0.008182 | 2.000001 |
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| 4 | -0.9048563748 | -0.4969405686 | -0.0664966752 | 0.000471 | 2.000001 |
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| 5 | -0.9048583206 | -0.4976492734 | -0.0665445629 | 0.000093 | 2.000001 |
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| 6 | -0.9048583537 | -0.4975571540 | -0.0665379451 | 0.000005 | 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: -2.0701173551 au
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Kinetic energy: 1.0289152209 au
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Potential energy: -3.0990325760 au
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-------------------------------------------------
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Two-electron energy: 0.4509732871 au
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Coulomb energy: 1.0150683863 au
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Exchange energy: -0.4975571540 au
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Correlation energy: -0.0665379451 au
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-------------------------------------------------
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Electronic energy: -1.6191440680 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9048583537 au
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-------------------------------------------------
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KS HOMO energy: -14.469599 eV
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KS LUMO energy: -1.569721 eV
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KS HOMO-LUMO gap: 12.899877 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 -0.75923288 -0.39121953 0.22796570 0.41349479 0.00000000
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2 -0.12777260 -0.51958270 0.17475708 5.30825246 0.00000000
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3 -0.00539630 -2.27328526 -0.61150447 -4.70539724 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01866241
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03107911
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6 -0.02722485 0.03386245 0.01635215 -0.04986416 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.25737725
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.42861854
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9 0.01046710 0.11152198 0.04685913 0.93282984 0.00000000
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10 -0.75923288 0.39121953 0.22796570 -0.41349479 0.00000000
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11 -0.12777259 0.51958270 0.17475709 -5.30825246 0.00000000
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12 -0.00539630 2.27328526 -0.61150447 4.70539725 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01866241
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.03107911
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15 0.02722485 0.03386245 -0.01635215 -0.04986416 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.25737725
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.42861854
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18 -0.01046710 0.11152198 -0.04685913 0.93282984 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38385238 0.00000000 0.00000000 0.60025321
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2 0.00000000 -0.92087274 0.00000000 0.00000000 -29.13381705
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3 0.00000000 0.48901398 0.00000000 0.00000000 3.10298958
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4 -0.03107911 0.00000000 0.00394912 0.00720442 0.00000000
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5 -0.01866241 0.00000000 -0.00720442 0.00394912 0.00000000
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6 0.00000000 0.01674109 0.00000000 0.00000000 0.01160619
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7 -0.42861854 0.00000000 -0.94904073 -1.73134590 0.00000000
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8 -0.25737725 0.00000000 1.73134590 -0.94904073 0.00000000
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9 0.00000000 1.17128446 0.00000000 0.00000000 -7.25979101
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10 0.00000000 0.38385238 0.00000000 0.00000000 -0.60025321
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11 0.00000000 -0.92087273 0.00000000 0.00000000 29.13381705
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12 0.00000000 0.48901398 0.00000000 0.00000000 -3.10298958
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13 -0.03107911 0.00000000 -0.00394912 -0.00720442 0.00000000
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14 -0.01866241 0.00000000 0.00720442 -0.00394912 0.00000000
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15 0.00000000 -0.01674109 0.00000000 0.00000000 0.01160619
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16 -0.42861854 0.00000000 0.94904073 1.73134590 0.00000000
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17 -0.25737725 0.00000000 -1.73134590 0.94904073 0.00000000
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18 0.00000000 -1.17128446 0.00000000 0.00000000 -7.25979101
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11 12 13 14 15
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1 -1.31370389 1.59701149 0.00000000 0.00000000 0.71404095
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2 0.60795677 26.04481777 0.00000000 0.00000000 -0.42672117
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3 -0.20786311 -0.79773828 0.00000000 0.00000000 0.15059466
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4 0.00000000 0.00000000 0.17370168 -0.64575991 0.00000000
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5 0.00000000 0.00000000 0.64575991 0.17370168 0.00000000
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6 -0.01740991 -0.42870489 0.00000000 0.00000000 -0.76298793
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7 0.00000000 0.00000000 -0.08509604 0.31635625 0.00000000
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8 0.00000000 0.00000000 -0.31635625 -0.08509604 0.00000000
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9 1.03200079 7.34695962 0.00000000 0.00000000 0.48221953
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10 -1.31370389 -1.59701149 0.00000000 0.00000000 0.71404095
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11 0.60795679 -26.04481777 0.00000000 0.00000000 -0.42672117
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12 -0.20786312 0.79773828 0.00000000 0.00000000 0.15059466
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13 0.00000000 0.00000000 0.17370168 -0.64575991 0.00000000
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14 0.00000000 0.00000000 0.64575991 0.17370168 0.00000000
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15 0.01740991 -0.42870489 0.00000000 0.00000000 0.76298793
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16 0.00000000 0.00000000 -0.08509604 0.31635625 0.00000000
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17 0.00000000 0.00000000 -0.31635625 -0.08509604 0.00000000
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18 -1.03200080 7.34695962 0.00000000 0.00000000 -0.48221953
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16 17 18
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1 0.00000000 0.00000000 -4.39819813
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2 0.00000000 0.00000000 8.28180204
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3 0.00000000 0.00000000 -0.45942014
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4 1.04772753 0.21361749 0.00000000
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5 -0.21361749 1.04772753 0.00000000
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6 0.00000000 0.00000000 -2.16813058
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7 -0.76929216 -0.15684828 0.00000000
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8 0.15684828 -0.76929216 0.00000000
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9 0.00000000 0.00000000 2.24979620
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10 0.00000000 0.00000000 4.39819813
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11 0.00000000 0.00000000 -8.28180204
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12 0.00000000 0.00000000 0.45942014
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13 -1.04772753 -0.21361749 0.00000000
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14 0.21361749 -1.04772753 0.00000000
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15 0.00000000 0.00000000 -2.16813058
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16 0.76929216 0.15684828 0.00000000
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17 -0.15684828 0.76929216 0.00000000
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18 0.00000000 0.00000000 2.24979620
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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 -0.53174795
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2 -0.05768620
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3 -0.01938826
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4 0.05294009
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5 0.08338459
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6 0.08338459
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7 0.23319042
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8 0.28359033
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9 0.28359033
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10 0.36530325
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11 0.44673430
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12 0.87858861
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13 1.16880736
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14 1.16880736
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15 1.61294435
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16 1.79173178
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17 1.79173178
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18 3.16617802
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9048583537 au
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GIC Ensemble energy: -0.7894726665 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: 1.2293217416 au
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Kinetic energy state 2: 0.5613000059 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: -3.7629239121 au
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Potential energy state 2: -1.5499527918 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: 1.3944673585 au
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Hartree energy state 2: 0.5148165310 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: -0.6395566958 au
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Exchange energy state 2: -0.1662248898 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: -0.0754897678 au
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Correlation energy state 2: -0.0460438149 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: 0.0432042148 au
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c ensemble derivative state 1: -0.0021741370 au
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xc ensemble derivative state 1: 0.0410300778 au
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x ensemble derivative state 2: -0.1008098345 au
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c ensemble derivative state 2: 0.0050729863 au
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xc ensemble derivative state 2: -0.0957368483 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: -1.0988654835 au
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Individual energy state 2: -0.0675560936 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0313093899 au
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x energy contribution : 0.4733318060 au
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c energy contribution : 0.0294459529 au
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xc energy contribution : 0.5027777589 au
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x ensemble derivative : -0.1440140493 au
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c ensemble derivative : 0.0072471232 au
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xc ensemble derivative : -0.1367669261 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 28.0633579135 eV
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x energy contribution : 12.8800144889 eV
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c energy contribution : 0.8012651921 eV
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xc energy contribution : 13.6812796810 eV
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x ensemble derivative : -3.9188218889 eV
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c ensemble derivative : 0.1972042674 eV
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xc ensemble derivative : -3.7216176215 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.398 seconds
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