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 0.57500000
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2 0.42500000
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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 0.001355 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 0.034555 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.013 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 | 2.9977553373 | -0.5587799949 | -0.0887657755 | 0.084323 | 2.000006 |
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| 2 | -0.7512703953 | -0.3815362752 | -0.0765661502 | 0.040657 | 2.000000 |
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| 3 | -0.7582403243 | -0.4273669117 | -0.0813499542 | 0.007475 | 2.000001 |
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| 4 | -0.7588415723 | -0.4144078551 | -0.0798482698 | 0.001371 | 2.000001 |
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| 5 | -0.7588594471 | -0.4162662502 | -0.0800537516 | 0.000024 | 2.000001 |
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| 6 | -0.7588594571 | -0.4162922414 | -0.0800561808 | 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: -1.8975830555 au
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Kinetic energy: 0.9935208854 au
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Potential energy: -2.8911039409 au
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-------------------------------------------------
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Two-electron energy: 0.4244378841 au
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Coulomb energy: 0.9207863063 au
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Exchange energy: -0.4162922414 au
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Correlation energy: -0.0800561808 au
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-------------------------------------------------
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Electronic energy: -1.4731451714 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7588594571 au
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-------------------------------------------------
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KS HOMO energy: -15.286358 eV
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KS LUMO energy: -1.842463 eV
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KS HOMO-LUMO gap: 13.443895 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 -0.76944311 -0.43345195 0.23894245 0.40835981 0.00000000
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2 -0.12032830 -0.77619663 0.15485188 4.93688000 0.00000000
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3 -0.00458430 -1.97592314 -0.60247781 -4.80041284 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.03992048
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00467897
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6 -0.02997157 0.03715793 0.01744837 -0.04767145 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.49463086
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05797428
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9 0.00940684 0.06891893 0.05343639 0.86155614 0.00000000
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10 -0.76944311 0.43345195 0.23894245 -0.40835981 0.00000000
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11 -0.12032830 0.77619663 0.15485188 -4.93688000 0.00000000
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12 -0.00458430 1.97592314 -0.60247781 4.80041284 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.03992048
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00467897
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15 0.02997157 0.03715793 -0.01744837 -0.04767145 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.49463086
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.05797428
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18 -0.00940684 0.06891893 -0.05343639 0.86155614 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.39193376 0.00000000 0.00000000 0.61479312
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2 0.00000000 0.93157816 0.00000000 0.00000000 -28.90513113
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3 0.00000000 -0.50041635 0.00000000 0.00000000 3.15479100
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4 0.00467897 0.00000000 -0.00596036 -0.00013975 0.00000000
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5 0.03992048 0.00000000 -0.00013975 0.00596036 0.00000000
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6 0.00000000 -0.01971875 0.00000000 0.00000000 0.00944928
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7 0.05797428 0.00000000 1.97219412 0.04624006 0.00000000
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8 0.49463086 0.00000000 0.04624006 -1.97219412 0.00000000
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9 0.00000000 -1.15273096 0.00000000 0.00000000 -7.18469590
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10 0.00000000 -0.39193376 0.00000000 0.00000000 -0.61479312
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11 0.00000000 0.93157816 0.00000000 0.00000000 28.90513113
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12 0.00000000 -0.50041635 0.00000000 0.00000000 -3.15479100
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13 0.00467897 0.00000000 0.00596036 0.00013975 0.00000000
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14 0.03992048 0.00000000 0.00013975 -0.00596036 0.00000000
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15 0.00000000 0.01971875 0.00000000 0.00000000 0.00944928
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16 0.05797428 0.00000000 -1.97219412 -0.04624006 0.00000000
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17 0.49463086 0.00000000 -0.04624006 1.97219412 0.00000000
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18 0.00000000 1.15273096 0.00000000 0.00000000 -7.18469590
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11 12 13 14 15
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1 -1.29976481 1.60001712 0.00000000 0.00000000 0.72061164
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2 0.59538316 26.34400822 0.00000000 0.00000000 -0.43104280
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3 -0.20584407 -0.81885764 0.00000000 0.00000000 0.15231055
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4 0.00000000 0.00000000 -0.15736170 -0.64970308 0.00000000
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5 0.00000000 0.00000000 -0.64970308 0.15736170 0.00000000
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6 -0.01815266 -0.42122468 0.00000000 0.00000000 -0.76277221
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7 0.00000000 0.00000000 0.07780963 0.32125452 0.00000000
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8 0.00000000 0.00000000 0.32125452 -0.07780963 0.00000000
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9 1.05100401 7.42396206 0.00000000 0.00000000 0.48521326
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10 -1.29976481 -1.60001712 0.00000000 0.00000000 0.72061164
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11 0.59538316 -26.34400822 0.00000000 0.00000000 -0.43104280
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12 -0.20584407 0.81885764 0.00000000 0.00000000 0.15231055
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13 0.00000000 0.00000000 -0.15736170 -0.64970308 0.00000000
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14 0.00000000 0.00000000 -0.64970308 0.15736170 0.00000000
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15 0.01815266 -0.42122468 0.00000000 0.00000000 0.76277221
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16 0.00000000 0.00000000 0.07780963 0.32125452 0.00000000
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17 0.00000000 0.00000000 0.32125452 -0.07780963 0.00000000
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18 -1.05100401 7.42396206 0.00000000 0.00000000 -0.48521326
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16 17 18
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1 0.00000000 0.00000000 -4.39161285
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2 0.00000000 0.00000000 8.34619340
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3 0.00000000 0.00000000 -0.46164583
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4 1.06483100 0.09763356 0.00000000
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5 -0.09763356 1.06483100 0.00000000
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6 0.00000000 0.00000000 -2.16960206
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7 -0.78598182 -0.07206608 0.00000000
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8 0.07206608 -0.78598182 0.00000000
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9 0.00000000 0.00000000 2.26814376
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10 0.00000000 0.00000000 4.39161285
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11 0.00000000 0.00000000 -8.34619340
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12 0.00000000 0.00000000 0.46164583
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13 -1.06483100 -0.09763356 0.00000000
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14 0.09763356 -1.06483100 0.00000000
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15 0.00000000 0.00000000 -2.16960206
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16 0.78598182 0.07206608 0.00000000
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17 -0.07206608 0.78598182 0.00000000
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18 0.00000000 0.00000000 2.26814376
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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 -0.56176330
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2 -0.06770926
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3 -0.02409857
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4 0.04741130
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5 0.06980699
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6 0.06980699
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7 0.22455424
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8 0.27311383
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9 0.27311383
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10 0.35481400
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11 0.43197897
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12 0.86193975
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13 1.14272199
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14 1.14272199
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15 1.58890463
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16 1.76880478
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17 1.76880478
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18 3.14128408
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7588594571 au
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GIC Ensemble energy: -0.6319606460 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: 1.2560930590 au
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Kinetic energy state 2: 0.6382761800 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: -3.7951330685 au
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Potential energy state 2: -1.6680057095 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: 1.4112868613 au
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Hartree energy state 2: 0.5557533464 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: -0.5765590092 au
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Exchange energy state 2: -0.1994607319 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: -0.0949946073 au
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Correlation energy state 2: -0.0598453685 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: -1.0850210504 au
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Individual energy state 2: -0.0189965693 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0660244812 au
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x energy contribution : 0.3770982772 au
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c energy contribution : 0.0351492389 au
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xc energy contribution : 0.4122475161 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: 29.0080036637 eV
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x energy contribution : 10.2613667896 eV
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c energy contribution : 0.9564595068 eV
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xc energy contribution : 11.2178262963 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 = 5.395 seconds
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