423 lines
21 KiB
Plaintext
423 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 0.77500000
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2 0.22500000
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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 0.000763 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 0.016254 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.008 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 | 3.9755499518 | -0.7755185148 | -0.0837702208 | 0.096278 | 2.000008 |
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| 2 | -0.9467107833 | -0.4472776614 | -0.0679630387 | 0.081662 | 2.000000 |
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| 3 | -0.9647671589 | -0.4867014639 | -0.0707352174 | 0.029850 | 2.000001 |
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| 4 | -0.9675995500 | -0.5093528918 | -0.0722328024 | 0.000467 | 2.000001 |
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| 5 | -0.9675998708 | -0.5093238968 | -0.0722307908 | 0.000146 | 2.000001 |
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| 6 | -0.9675999197 | -0.5092335018 | -0.0722238972 | 0.000017 | 2.000001 |
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| 7 | -0.9675999206 | -0.5092252992 | -0.0722232387 | 0.000004 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.1690676575 au
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Kinetic energy: 1.0344572871 au
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Potential energy: -3.2035249445 au
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-------------------------------------------------
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Two-electron energy: 0.4871820225 au
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Coulomb energy: 1.0686305604 au
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Exchange energy: -0.5092252992 au
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Correlation energy: -0.0722232387 au
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-------------------------------------------------
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Electronic energy: -1.6818856349 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9675999206 au
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-------------------------------------------------
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KS HOMO energy: -13.560742 eV
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KS LUMO energy: -1.253803 eV
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KS HOMO-LUMO gap: 12.306939 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 0.74423458 -0.34444486 0.21927503 0.41463401 0.00000000
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2 0.13722011 -0.26769674 0.19693482 5.75296798 0.00000000
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3 0.00659587 -2.59553481 -0.62158059 -4.57946220 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00227640
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.03155839
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6 0.02489470 0.02971762 0.01549630 -0.05139141 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03613208
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.50090881
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9 -0.00980440 0.14786229 0.03368747 1.02114958 0.00000000
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10 0.74423899 0.34446486 0.21920607 -0.41464876 0.00000000
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11 0.13715020 0.26773926 0.19720033 -5.75297484 0.00000000
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12 0.00659754 2.59544110 -0.62174637 4.57949391 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00227656
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.03156060
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15 -0.02489368 0.02971687 -0.01549889 -0.05139230 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03613107
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.50089469
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18 0.00982500 0.14787894 -0.03381060 1.02114696 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37871860 0.00000000 0.00000000 0.58311454
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2 0.00000000 -0.91007551 0.00000000 0.00000000 -29.41196098
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3 0.00000000 0.47566067 0.00000000 0.00000000 3.04478113
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4 0.03155839 0.00000000 0.01050893 0.00179627 0.00000000
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5 0.00227640 0.00000000 -0.00179627 0.01050893 0.00000000
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6 0.00000000 0.01385384 0.00000000 0.00000000 0.01494974
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7 0.50090881 0.00000000 -1.94793283 -0.33295718 0.00000000
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8 0.03613208 0.00000000 0.33295718 -1.94793283 0.00000000
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9 0.00000000 1.18774315 0.00000000 0.00000000 -7.35230680
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10 0.00000000 0.37873026 0.00000000 0.00000000 -0.58310878
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11 0.00000000 -0.90978703 0.00000000 0.00000000 29.41196022
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12 0.00000000 0.47568305 0.00000000 0.00000000 -3.04477362
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13 0.03156060 0.00000000 -0.01050666 -0.00179589 0.00000000
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14 0.00227656 0.00000000 0.00179589 -0.01050666 0.00000000
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15 0.00000000 -0.01385241 0.00000000 0.00000000 0.01494844
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16 0.50089469 0.00000000 1.94793498 0.33295754 0.00000000
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17 0.03613107 0.00000000 -0.33295754 1.94793498 0.00000000
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18 0.00000000 -1.18781418 0.00000000 0.00000000 -7.35229051
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11 12 13 14 15
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1 -1.32837317 -1.59363600 0.00000000 0.00000000 0.70814516
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2 0.61835329 -25.66320899 0.00000000 0.00000000 -0.42240472
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3 -0.20990635 0.77257061 0.00000000 0.00000000 0.14881095
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4 0.00000000 0.00000000 -0.09203361 -0.66258429 0.00000000
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5 0.00000000 0.00000000 -0.66258429 0.09203361 0.00000000
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6 -0.01666638 0.43736456 0.00000000 0.00000000 -0.76315693
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7 0.00000000 0.00000000 0.04459557 0.32106016 0.00000000
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8 0.00000000 0.00000000 0.32106016 -0.04459557 0.00000000
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9 1.01495342 -7.24864059 0.00000000 0.00000000 0.47908983
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10 -1.32837401 1.59363550 0.00000000 0.00000000 0.70812398
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11 0.61860850 25.66320996 0.00000000 0.00000000 -0.42240519
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12 -0.20994932 -0.77256794 0.00000000 0.00000000 0.14881245
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13 0.00000000 0.00000000 -0.09203423 -0.66258877 0.00000000
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14 0.00000000 0.00000000 -0.66258877 0.09203423 0.00000000
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15 0.01666635 0.43736675 0.00000000 0.00000000 0.76316277
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16 0.00000000 0.00000000 0.04459687 0.32106954 0.00000000
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17 0.00000000 0.00000000 0.32106954 -0.04459687 0.00000000
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18 -1.01501572 -7.24863646 0.00000000 0.00000000 -0.47908924
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16 17 18
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1 0.00000000 0.00000000 -4.40552425
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2 0.00000000 0.00000000 8.20460092
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3 0.00000000 0.00000000 -0.45703079
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4 1.06660394 0.07535510 0.00000000
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5 -0.07535510 1.06660394 0.00000000
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6 0.00000000 0.00000000 -2.16640599
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7 -0.77866268 -0.05501218 0.00000000
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8 0.05501218 -0.77866268 0.00000000
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9 0.00000000 0.00000000 2.22775874
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10 0.00000000 0.00000000 4.40552708
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11 0.00000000 0.00000000 -8.20460190
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12 0.00000000 0.00000000 0.45703081
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13 -1.06660107 -0.07535490 0.00000000
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14 0.07535490 -1.06660107 0.00000000
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15 0.00000000 0.00000000 -2.16640349
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16 0.77866233 0.05501215 0.00000000
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17 -0.05501215 0.77866233 0.00000000
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18 0.00000000 0.00000000 2.22775796
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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 -0.49834808
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2 -0.04607639
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3 -0.01389769
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4 0.06169494
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5 0.09615362
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6 0.09615362
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7 0.24494320
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8 0.29470872
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9 0.29470872
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10 0.37764193
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11 0.46237016
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12 0.90071577
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13 1.19695299
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14 1.19695299
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15 1.64163191
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16 1.81769760
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17 1.81769760
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18 3.19714679
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9675999206 au
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GIC Ensemble energy: -0.8653373369 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: 1.1956908317 au
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Kinetic energy state 2: 0.4790973000 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: -3.7219369585 au
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Potential energy state 2: -1.4178835630 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: 1.3739337179 au
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Hartree energy state 2: 0.4719308607 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: -0.6229901941 au
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Exchange energy state 2: -0.1173684388 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: -0.0804497782 au
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Correlation energy state 2: -0.0442870729 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: 0.0338989268 au
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c ensemble derivative state 1: -0.0016970381 au
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xc ensemble derivative state 1: 0.0322018886 au
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x ensemble derivative state 2: -0.1167629700 au
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c ensemble derivative state 2: 0.0058453536 au
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xc ensemble derivative state 2: -0.1109176164 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: -1.1092647784 au
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Individual energy state 2: -0.0251428162 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.0841219622 au
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x energy contribution : 0.5056217553 au
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c energy contribution : 0.0361627053 au
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xc energy contribution : 0.5417844606 au
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x ensemble derivative : -0.1506618968 au
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c ensemble derivative : 0.0075423917 au
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xc ensemble derivative : -0.1431195051 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 29.5004612069 eV
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x energy contribution : 13.7586687632 eV
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c energy contribution : 0.9840373337 eV
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xc energy contribution : 14.7427060969 eV
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x ensemble derivative : -4.0997190327 eV
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c ensemble derivative : 0.2052389333 eV
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xc ensemble derivative : -3.8944800994 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 8.965 seconds
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