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 0.80000000
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2 0.20000000
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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 0.000738 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 0.016603 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.009 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 4.1723978508 | -0.7464097638 | -0.1014992977 | 0.096240 | 2.000008 |
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| 2 | -0.9437752407 | -0.4159786526 | -0.0798117783 | 0.088713 | 2.000000 |
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| 3 | -0.9638483886 | -0.4506860612 | -0.0830537467 | 0.039503 | 2.000001 |
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| 4 | -0.9688814802 | -0.4791143006 | -0.0856024011 | 0.000653 | 2.000001 |
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| 5 | -0.9688820434 | -0.4789691259 | -0.0855903181 | 0.000149 | 2.000001 |
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| 6 | -0.9688821070 | -0.4788559289 | -0.0855791293 | 0.000008 | 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: -2.1971616367 au
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Kinetic energy: 1.0218749492 au
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Potential energy: -3.2190365859 au
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-------------------------------------------------
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Two-electron energy: 0.5139938155 au
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Coulomb energy: 1.0784288737 au
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Exchange energy: -0.4788559289 au
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Correlation energy: -0.0855791293 au
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-------------------------------------------------
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Electronic energy: -1.6831678213 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9688821070 au
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-------------------------------------------------
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KS HOMO energy: -12.951620 eV
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KS LUMO energy: -1.066867 eV
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KS HOMO-LUMO gap: 11.884753 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 -0.73204077 -0.31368123 0.21524976 0.41093929 0.00000000
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2 -0.14444763 -0.12187814 0.21096703 6.05895546 0.00000000
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3 -0.00762508 -2.79143016 -0.62778994 -4.49154909 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01693925
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02271407
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6 -0.02353774 0.02679225 0.01502386 -0.05179214 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.30118259
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.40385964
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9 0.00908148 0.16675314 0.02503712 1.08359224 0.00000000
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10 -0.73204077 0.31368123 0.21524976 -0.41093929 0.00000000
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11 -0.14444763 0.12187814 0.21096703 -6.05895546 0.00000000
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12 -0.00762508 2.79143016 -0.62778994 4.49154909 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01693925
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02271407
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15 0.02353774 0.02679225 -0.01502386 -0.05179214 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.30118259
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.40385964
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18 -0.00908148 0.16675314 -0.02503712 1.08359224 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37475657 0.00000000 0.00000000 0.57017823
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2 0.00000000 -0.90214605 0.00000000 0.00000000 -29.61416158
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3 0.00000000 0.46708852 0.00000000 0.00000000 3.00697089
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4 0.02271407 0.00000000 0.01236612 -0.00132959 0.00000000
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5 0.01693925 0.00000000 -0.00132959 -0.01236612 0.00000000
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6 0.00000000 0.01192436 0.00000000 0.00000000 0.01764317
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7 0.40385964 0.00000000 -1.96614770 0.21139812 0.00000000
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8 0.30118259 0.00000000 0.21139812 1.96614770 0.00000000
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9 0.00000000 1.19883175 0.00000000 0.00000000 -7.42001528
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10 0.00000000 0.37475657 0.00000000 0.00000000 -0.57017823
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11 0.00000000 -0.90214605 0.00000000 0.00000000 29.61416158
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12 0.00000000 0.46708852 0.00000000 0.00000000 -3.00697089
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13 0.02271407 0.00000000 -0.01236612 0.00132959 0.00000000
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14 0.01693925 0.00000000 0.00132959 0.01236612 0.00000000
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15 0.00000000 -0.01192436 0.00000000 0.00000000 0.01764317
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16 0.40385964 0.00000000 1.96614770 -0.21139812 0.00000000
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17 0.30118259 0.00000000 -0.21139812 -1.96614770 0.00000000
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18 0.00000000 -1.19883175 0.00000000 0.00000000 -7.42001528
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11 12 13 14 15
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1 -1.33876222 1.59104855 0.00000000 0.00000000 0.70460986
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2 0.62550862 25.37771355 0.00000000 0.00000000 -0.41961191
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3 -0.21173569 -0.75444393 0.00000000 0.00000000 0.14766620
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4 0.00000000 0.00000000 -0.19300316 0.64065533 0.00000000
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5 0.00000000 0.00000000 -0.64065533 -0.19300316 0.00000000
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6 -0.01624913 -0.44371013 0.00000000 0.00000000 -0.76325393
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7 0.00000000 0.00000000 0.09278435 -0.30798867 0.00000000
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8 0.00000000 0.00000000 0.30798867 0.09278435 0.00000000
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9 1.00323330 7.17472182 0.00000000 0.00000000 0.47685425
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10 -1.33876222 -1.59104855 0.00000000 0.00000000 0.70460986
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11 0.62550862 -25.37771355 0.00000000 0.00000000 -0.41961191
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12 -0.21173569 0.75444393 0.00000000 0.00000000 0.14766620
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13 0.00000000 0.00000000 -0.19300316 0.64065533 0.00000000
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14 0.00000000 0.00000000 -0.64065533 -0.19300316 0.00000000
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15 0.01624913 -0.44371013 0.00000000 0.00000000 0.76325393
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16 0.00000000 0.00000000 0.09278435 -0.30798867 0.00000000
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17 0.00000000 0.00000000 0.30798867 0.09278435 0.00000000
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18 -1.00323330 7.17472182 0.00000000 0.00000000 -0.47685425
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16 17 18
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1 0.00000000 0.00000000 -4.41079601
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2 0.00000000 0.00000000 8.14830521
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3 0.00000000 0.00000000 -0.45544652
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4 1.06259146 0.11906974 0.00000000
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5 -0.11906974 1.06259146 0.00000000
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6 0.00000000 0.00000000 -2.16512256
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7 -0.77248297 -0.08656134 0.00000000
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8 0.08656134 -0.77248297 0.00000000
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9 0.00000000 0.00000000 2.21163604
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10 0.00000000 0.00000000 4.41079601
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11 0.00000000 0.00000000 -8.14830521
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12 0.00000000 0.00000000 0.45544652
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13 -1.06259146 -0.11906974 0.00000000
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14 0.11906974 -1.06259146 0.00000000
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15 0.00000000 0.00000000 -2.16512256
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16 0.77248297 0.08656134 0.00000000
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17 -0.08656134 0.77248297 0.00000000
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18 0.00000000 0.00000000 2.21163604
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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 -0.47596327
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2 -0.03920665
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3 -0.01067562
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4 0.06822043
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5 0.10326945
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6 0.10326945
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7 0.25246879
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8 0.30082058
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9 0.30082058
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10 0.38551364
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11 0.47234335
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12 0.91630882
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13 1.21550575
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14 1.21550575
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15 1.66130622
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16 1.83517535
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17 1.83517535
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18 3.21900606
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9688821070 au
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GIC Ensemble energy: -0.8712617378 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: 1.1700461666 au
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Kinetic energy state 2: 0.4291900792 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: -3.6901340913 au
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Potential energy state 2: -1.3346465644 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: 1.3583150949 au
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Hartree energy state 2: 0.4469858348 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: -0.5764897568 au
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Exchange energy state 2: -0.0883206175 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: -0.0952111170 au
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Correlation energy state 2: -0.0470511783 au
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-------------------------------------------------
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-------------------------------------------------
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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-------------------------------------------------
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x ensemble derivative state 1: 0.0000000000 au
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c ensemble derivative state 1: 0.0000000000 au
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xc ensemble derivative state 1: 0.0000000000 au
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x ensemble derivative state 2: 0.0000000000 au
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c ensemble derivative state 2: 0.0000000000 au
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xc ensemble derivative state 2: 0.0000000000 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL AND EXCITATION ENERGIES
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-------------------------------------------------
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Individual energy state 1: -1.1191879892 au
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Individual energy state 2: 0.1204432680 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.2396312572 au
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x energy contribution : 0.4881691393 au
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c energy contribution : 0.0481599387 au
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xc energy contribution : 0.5363290780 au
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x ensemble derivative : 0.0000000000 au
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c ensemble derivative : 0.0000000000 au
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xc ensemble derivative : 0.0000000000 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 33.7320846618 eV
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x energy contribution : 13.2837588923 eV
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c energy contribution : 1.3104986828 eV
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xc energy contribution : 14.5942575751 eV
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x ensemble derivative : 0.0000000000 eV
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c ensemble derivative : 0.0000000000 eV
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xc ensemble derivative : 0.0000000000 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 4.337 seconds
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