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 0.67500000
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2 0.32500000
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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 0.000779 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 0.021017 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 | 3.5392259058 | -0.7075536442 | -0.0727227108 | 0.083620 | 2.000007 |
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| 2 | -0.8708087749 | -0.4444892288 | -0.0616705316 | 0.058492 | 2.000000 |
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| 3 | -0.8830088962 | -0.4922855328 | -0.0647514342 | 0.005136 | 2.000001 |
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| 4 | -0.8831568349 | -0.4931569218 | -0.0646977926 | 0.000866 | 2.000001 |
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| 5 | -0.8831617597 | -0.4942494454 | -0.0647704230 | 0.000053 | 2.000001 |
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| 6 | -0.8831617704 | -0.4942041178 | -0.0647671139 | 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: -2.0377654004 au
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Kinetic energy: 1.0281614349 au
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Potential energy: -3.0659268354 au
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-------------------------------------------------
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Two-electron energy: 0.4403179158 au
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Coulomb energy: 0.9992891475 au
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Exchange energy: -0.4942041178 au
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Correlation energy: -0.0647671139 au
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-------------------------------------------------
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Electronic energy: -1.5974474847 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8831617704 au
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-------------------------------------------------
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KS HOMO energy: -14.751710 eV
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KS LUMO energy: -1.668482 eV
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KS HOMO-LUMO gap: 13.083228 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 0.76386248 -0.40632366 0.23088579 0.41256418 0.00000000
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2 0.12479691 -0.58651924 0.16772583 5.16953555 0.00000000
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3 0.00509888 -2.17243469 -0.60825870 -4.73941489 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00180744
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03767099
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6 0.02796007 0.03515408 0.01665494 -0.04934585 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02392549
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.49865968
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9 -0.01070269 0.10249065 0.05069285 0.90578058 0.00000000
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10 0.76386721 0.40631785 0.23090018 -0.41255901 0.00000000
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11 0.12480172 0.58651570 0.16771507 -5.16953664 0.00000000
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12 0.00509866 2.17244680 -0.60825657 4.73941014 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00180745
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.03767129
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15 -0.02795978 0.03515490 -0.01665403 -0.04934651 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.02392605
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.49867127
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18 0.01070204 0.10249326 -0.05068096 0.90577664 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38568862 0.00000000 0.00000000 0.60567075
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2 0.00000000 -0.92431932 0.00000000 0.00000000 -29.04080447
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3 0.00000000 0.49319163 0.00000000 0.00000000 3.12116847
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4 0.03767099 0.00000000 0.00409076 0.00618391 0.00000000
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5 0.00180744 0.00000000 -0.00618391 0.00409076 0.00000000
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6 0.00000000 0.01768935 0.00000000 0.00000000 0.01055879
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7 0.49865968 0.00000000 -1.08899609 -1.64620951 0.00000000
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8 0.02392549 0.00000000 1.64620951 -1.08899609 0.00000000
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9 0.00000000 1.16570849 0.00000000 0.00000000 -7.22922107
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10 0.00000000 0.38569399 0.00000000 0.00000000 -0.60568157
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11 0.00000000 -0.92428665 0.00000000 0.00000000 29.04081021
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12 0.00000000 0.49317888 0.00000000 0.00000000 -3.12117164
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13 0.03767129 0.00000000 -0.00409096 -0.00618421 0.00000000
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14 0.00180745 0.00000000 0.00618421 -0.00409096 0.00000000
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15 0.00000000 -0.01768898 0.00000000 0.00000000 0.01055820
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16 0.49867127 0.00000000 1.08899447 1.64620706 0.00000000
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17 0.02392605 0.00000000 -1.64620706 1.08899447 0.00000000
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18 0.00000000 -1.16571629 0.00000000 0.00000000 -7.22923102
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11 12 13 14 15
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1 -1.30894807 -1.59794197 0.00000000 0.00000000 0.71590675
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2 0.60451048 -26.16691254 0.00000000 0.00000000 -0.42812299
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3 -0.20713895 0.80596043 0.00000000 0.00000000 0.15117104
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4 0.00000000 0.00000000 -0.09400459 0.66199013 0.00000000
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5 0.00000000 0.00000000 -0.66199013 -0.09400459 0.00000000
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6 -0.01760849 0.42591067 0.00000000 0.00000000 -0.76292798
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7 0.00000000 0.00000000 0.04621181 -0.32542838 0.00000000
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8 0.00000000 0.00000000 0.32542838 0.04621181 0.00000000
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9 1.03766009 -7.37835573 0.00000000 0.00000000 0.48326905
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10 -1.30894578 1.59793914 0.00000000 0.00000000 0.71589920
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11 0.60419860 26.16691436 0.00000000 0.00000000 -0.42812331
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12 -0.20710628 -0.80596143 0.00000000 0.00000000 0.15116994
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13 0.00000000 0.00000000 -0.09400504 0.66199332 0.00000000
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14 0.00000000 0.00000000 -0.66199332 -0.09400504 0.00000000
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15 0.01760783 0.42591168 0.00000000 0.00000000 0.76292974
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16 0.00000000 0.00000000 0.04621209 -0.32543034 0.00000000
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17 0.00000000 0.00000000 0.32543034 0.04621209 0.00000000
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18 -1.03758080 -7.37835658 0.00000000 0.00000000 -0.48326844
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16 17 18
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1 0.00000000 0.00000000 -4.39583485
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2 0.00000000 0.00000000 8.30684207
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3 0.00000000 0.00000000 -0.46019705
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4 -1.04808926 0.21187028 0.00000000
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5 0.21187028 1.04808926 0.00000000
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6 0.00000000 0.00000000 -2.16867817
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7 0.77100286 -0.15585752 0.00000000
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8 -0.15585752 -0.77100286 0.00000000
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9 0.00000000 0.00000000 2.25694159
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10 0.00000000 0.00000000 4.39583527
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11 0.00000000 0.00000000 -8.30684232
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12 0.00000000 0.00000000 0.46019716
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13 1.04808727 -0.21186988 0.00000000
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14 -0.21186988 -1.04808727 0.00000000
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15 0.00000000 0.00000000 -2.16867735
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16 -0.77100205 0.15585736 0.00000000
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17 0.15585736 0.77100205 0.00000000
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18 0.00000000 0.00000000 2.25694120
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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 -0.54211534
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2 -0.06131559
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3 -0.02086992
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4 0.05062075
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5 0.07958910
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6 0.07958910
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7 0.22985332
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8 0.28036960
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9 0.28036960
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10 0.36170062
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11 0.44212049
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12 0.87198372
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13 1.16023200
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14 1.16023200
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15 1.60415744
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16 1.78380810
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17 1.78380810
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18 3.15661802
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.8831617704 au
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GIC Ensemble energy: -0.7650875878 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: 1.2398046058 au
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Kinetic energy state 2: 0.5885948493 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: -3.7754943897 au
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Potential energy state 2: -1.5922096072 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: 1.4007998149 au
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Hartree energy state 2: 0.5290742557 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: -0.6444696387 au
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Exchange energy state 2: -0.1821141899 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: -0.0738102664 au
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Correlation energy state 2: -0.0463718835 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: 0.0461551688 au
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c ensemble derivative state 1: -0.0023290753 au
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xc ensemble derivative state 1: 0.0438260935 au
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x ensemble derivative state 2: -0.0958607353 au
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c ensemble derivative state 2: 0.0048373103 au
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xc ensemble derivative state 2: -0.0910234250 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: -1.0950580663 au
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Individual energy state 2: -0.0797642862 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0152937801 au
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x energy contribution : 0.4623554488 au
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c energy contribution : 0.0274383830 au
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xc energy contribution : 0.4897938317 au
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x ensemble derivative : -0.1420159041 au
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c ensemble derivative : 0.0071663857 au
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xc ensemble derivative : -0.1348495184 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 27.6275509749 eV
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x energy contribution : 12.5813325951 eV
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c energy contribution : 0.7466364303 eV
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xc energy contribution : 13.3279690255 eV
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x ensemble derivative : -3.8644495878 eV
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c ensemble derivative : 0.1950072866 eV
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xc ensemble derivative : -3.6694423011 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.833 seconds
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