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 0.92500000
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2 0.07500000
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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 0.001327 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 0.027853 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.016 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 | 4.8372300511 | -0.8863758545 | -0.1036661528 | 0.106516 | 2.000010 |
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| 2 | -1.0406795845 | -0.4544946296 | -0.0791340263 | 0.121473 | 2.000000 |
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| 3 | -1.0648059488 | -0.4854986858 | -0.0816474009 | 0.078399 | 2.000001 |
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| 4 | -1.0811813957 | -0.5385683953 | -0.0857517191 | 0.001155 | 2.000001 |
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| 5 | -1.0811888952 | -0.5398380641 | -0.0858565983 | 0.000170 | 2.000001 |
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| 6 | -1.0811889543 | -0.5397354447 | -0.0858490430 | 0.000004 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.3795577832 au
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Kinetic energy: 1.0586257996 au
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Potential energy: -3.4381835829 au
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-------------------------------------------------
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Two-electron energy: 0.5840831146 au
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Coulomb energy: 1.2096676023 au
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Exchange energy: -0.5397354447 au
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Correlation energy: -0.0858490430 au
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-------------------------------------------------
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Electronic energy: -1.7954746686 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0811889543 au
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-------------------------------------------------
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KS HOMO energy: -11.408314 eV
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KS LUMO energy: -0.458658 eV
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KS HOMO-LUMO gap: 10.949656 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 0.70812873 0.25414352 -0.20537340 0.40143700 0.00000000
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2 0.15848727 -0.39435389 -0.24487567 6.73704668 0.00000000
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3 0.01093017 3.22486884 0.64260013 -4.26303266 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01121279
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01805315
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6 0.01987698 -0.02091901 -0.01416867 -0.05332909 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.26759258
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.43083748
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9 -0.00910589 -0.25329311 -0.00004088 1.22774430 0.00000000
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10 0.70812873 -0.25414352 -0.20537340 -0.40143700 0.00000000
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11 0.15848727 0.39435389 -0.24487567 -6.73704668 0.00000000
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12 0.01093017 -3.22486884 0.64260013 4.26303266 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01121279
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.01805315
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15 -0.01987698 -0.02091901 0.01416867 -0.05332909 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.26759258
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.43083748
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18 0.00910589 -0.25329311 0.00004088 1.22774430 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37091332 0.00000000 0.00000000 0.54437139
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2 0.00000000 -0.88533705 0.00000000 0.00000000 -29.95635370
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3 0.00000000 0.44617304 0.00000000 0.00000000 2.91356815
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4 0.01805315 0.00000000 -0.01573187 -0.00202699 0.00000000
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5 0.01121279 0.00000000 0.00202699 -0.01573187 0.00000000
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6 0.00000000 0.00807275 0.00000000 0.00000000 0.02263299
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7 0.43083748 0.00000000 1.96372596 0.25301902 0.00000000
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8 0.26759258 0.00000000 -0.25301902 1.96372596 0.00000000
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9 0.00000000 1.21854968 0.00000000 0.00000000 -7.53905468
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10 0.00000000 0.37091332 0.00000000 0.00000000 -0.54437139
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11 0.00000000 -0.88533705 0.00000000 0.00000000 29.95635370
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12 0.00000000 0.44617304 0.00000000 0.00000000 -2.91356815
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13 0.01805315 0.00000000 0.01573187 0.00202699 0.00000000
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14 0.01121279 0.00000000 -0.00202699 0.01573187 0.00000000
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15 0.00000000 -0.00807275 0.00000000 0.00000000 0.02263299
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16 0.43083748 0.00000000 -1.96372596 -0.25301902 0.00000000
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17 0.26759258 0.00000000 0.25301902 -1.96372596 0.00000000
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18 0.00000000 -1.21854968 0.00000000 0.00000000 -7.53905468
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11 12 13 14 15
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1 -1.35899117 -1.58461167 0.00000000 0.00000000 0.69524079
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2 0.63772202 -24.82973211 0.00000000 0.00000000 -0.41349908
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3 -0.21404012 0.71973515 0.00000000 0.00000000 0.14508408
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4 0.00000000 0.00000000 0.21770151 -0.63296662 0.00000000
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5 0.00000000 0.00000000 0.63296662 0.21770151 0.00000000
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6 -0.01449582 0.45578857 0.00000000 0.00000000 -0.76346014
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7 0.00000000 0.00000000 -0.10287677 0.29911396 0.00000000
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8 0.00000000 0.00000000 -0.29911396 -0.10287677 0.00000000
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9 0.98130009 -7.03260077 0.00000000 0.00000000 0.47315731
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10 -1.35899117 1.58461167 0.00000000 0.00000000 0.69524079
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11 0.63772202 24.82973211 0.00000000 0.00000000 -0.41349908
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12 -0.21404012 -0.71973515 0.00000000 0.00000000 0.14508408
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13 0.00000000 0.00000000 0.21770151 -0.63296662 0.00000000
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14 0.00000000 0.00000000 0.63296662 0.21770151 0.00000000
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15 0.01449582 0.45578857 0.00000000 0.00000000 0.76346014
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16 0.00000000 0.00000000 -0.10287677 0.29911396 0.00000000
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17 0.00000000 0.00000000 -0.29911396 -0.10287677 0.00000000
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18 -0.98130009 -7.03260077 0.00000000 0.00000000 -0.47315731
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16 17 18
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1 0.00000000 0.00000000 -4.42106912
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2 0.00000000 0.00000000 8.04397585
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3 0.00000000 0.00000000 -0.45217490
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4 1.06441192 0.10103753 0.00000000
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5 -0.10103753 1.06441192 0.00000000
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6 0.00000000 0.00000000 -2.16259308
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7 -0.76753006 -0.07285651 0.00000000
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8 0.07285651 -0.76753006 0.00000000
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9 0.00000000 0.00000000 2.18179747
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10 0.00000000 0.00000000 4.42106912
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11 0.00000000 0.00000000 -8.04397585
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12 0.00000000 0.00000000 0.45217490
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13 -1.06441192 -0.10103753 0.00000000
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14 0.10103753 -1.06441192 0.00000000
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15 0.00000000 0.00000000 -2.16259308
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16 0.76753006 0.07285651 0.00000000
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17 -0.07285651 0.76753006 0.00000000
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18 0.00000000 0.00000000 2.18179747
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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 -0.41924781
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2 -0.01685538
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3 0.00492574
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4 0.09105163
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5 0.12953654
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6 0.12953654
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7 0.27860986
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8 0.32507719
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9 0.32507719
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10 0.41176026
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11 0.50431219
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12 0.95791492
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13 1.26651436
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14 1.26651436
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15 1.71202447
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16 1.88242784
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17 1.88242784
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18 3.27183213
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.0811889543 au
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GIC Ensemble energy: -1.0355129990 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: 1.1171194884 au
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Kinetic energy state 2: 0.3372036390 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: -3.6221469271 au
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Potential energy state 2: -1.1693023375 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: 1.3246987747 au
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Hartree energy state 2: 0.4002313649 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: -0.5819365470 au
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Exchange energy state 2: -0.0192551831 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: -0.0898713817 au
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Correlation energy state 2: -0.0365090168 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: 0.0125328635 au
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c ensemble derivative state 1: -0.0006331979 au
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xc ensemble derivative state 1: 0.0118996656 au
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x ensemble derivative state 2: -0.1545719838 au
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c ensemble derivative state 2: 0.0078094408 au
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xc ensemble derivative state 2: -0.1467625430 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: -1.1259512128 au
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Individual energy state 2: 0.0798916379 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2058428507 au
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x energy contribution : 0.5626813640 au
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c energy contribution : 0.0533623649 au
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xc energy contribution : 0.6160437288 au
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x ensemble derivative : -0.1671048473 au
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c ensemble derivative : 0.0084426387 au
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xc ensemble derivative : -0.1586622086 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 32.8126552893 eV
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x energy contribution : 15.3113398013 eV
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c energy contribution : 1.4520639090 eV
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xc energy contribution : 16.7634037103 eV
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x ensemble derivative : -4.5471545065 eV
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c ensemble derivative : 0.2297359009 eV
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xc ensemble derivative : -4.3174186057 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.954 seconds
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