422 lines
21 KiB
Plaintext
422 lines
21 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.80000000
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2 0.20000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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55 significant shell pairs computed in 0.000882 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 0.028298 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.011 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 4.1397661802 | -0.7937269409 | -0.0868137912 | 0.096590 | 2.000008 |
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| 2 | -0.9644235988 | -0.4487702728 | -0.0697027199 | 0.086416 | 2.000000 |
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| 3 | -0.9834573050 | -0.4860634421 | -0.0723741238 | 0.036636 | 2.000001 |
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| 4 | -0.9876795968 | -0.5138378617 | -0.0742752303 | 0.000523 | 2.000001 |
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| 5 | -0.9876799548 | -0.5137645019 | -0.0742707713 | 0.000136 | 2.000001 |
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| 6 | -0.9876800066 | -0.5136552052 | -0.0742623996 | 0.000008 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.2028444259 au
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Kinetic energy: 1.0373713866 au
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Potential energy: -3.2402158125 au
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-------------------------------------------------
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Two-electron energy: 0.5008787051 au
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Coulomb energy: 1.0887963099 au
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Exchange energy: -0.5136552052 au
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Correlation energy: -0.0742623996 au
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-------------------------------------------------
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Electronic energy: -1.7019657208 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9876800066 au
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-------------------------------------------------
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KS HOMO energy: -13.233444 eV
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KS LUMO energy: -1.139539 eV
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KS HOMO-LUMO gap: 12.093905 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 -0.73881464 -0.32855308 0.21642505 0.41419735 0.00000000
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2 -0.14050654 -0.16686507 0.20487950 5.91055474 0.00000000
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3 -0.00712084 -2.70726786 -0.62516734 -4.52974541 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02933952
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00634344
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6 -0.02408114 0.02825033 0.01523506 -0.05186278 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.49162905
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.10629415
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9 0.00962912 0.16316771 0.02881276 1.05310447 0.00000000
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10 -0.73881464 0.32855308 0.21642505 -0.41419735 0.00000000
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11 -0.14050654 0.16686507 0.20487950 -5.91055474 0.00000000
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12 -0.00712084 2.70726786 -0.62516734 4.52974541 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02933952
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00634344
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15 0.02408114 0.02825033 -0.01523506 -0.05186278 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.49162905
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10629415
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18 -0.00962912 0.16316771 -0.02881276 1.05310447 0.00000000
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6 7 8 9 10
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1 0.00000000 0.37716419 0.00000000 0.00000000 0.57706817
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2 0.00000000 -0.90605607 0.00000000 0.00000000 -29.50449998
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3 0.00000000 0.47095362 0.00000000 0.00000000 3.02405639
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4 -0.00634344 0.00000000 0.01126728 0.00229183 0.00000000
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5 0.02933952 0.00000000 -0.00229183 0.01126728 0.00000000
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6 0.00000000 0.01287816 0.00000000 0.00000000 0.01614143
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7 -0.10629415 0.00000000 -1.93712882 -0.39402339 0.00000000
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8 0.49162905 0.00000000 0.39402339 -1.93712882 0.00000000
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9 0.00000000 1.19317860 0.00000000 0.00000000 -7.38348638
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10 0.00000000 0.37716419 0.00000000 0.00000000 -0.57706817
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11 0.00000000 -0.90605607 0.00000000 0.00000000 29.50449998
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12 0.00000000 0.47095362 0.00000000 0.00000000 -3.02405639
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13 -0.00634344 0.00000000 -0.01126728 -0.00229183 0.00000000
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14 0.02933952 0.00000000 0.00229183 -0.01126728 0.00000000
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15 0.00000000 -0.01287816 0.00000000 0.00000000 0.01614143
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16 -0.10629415 0.00000000 1.93712882 0.39402339 0.00000000
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17 0.49162905 0.00000000 -0.39402339 1.93712882 0.00000000
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18 0.00000000 -1.19317860 0.00000000 0.00000000 -7.38348638
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11 12 13 14 15
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1 -1.33339600 1.59232653 0.00000000 0.00000000 0.70606896
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2 0.62188066 25.53012465 0.00000000 0.00000000 -0.42093232
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3 -0.21057555 -0.76396586 0.00000000 0.00000000 0.14819938
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4 0.00000000 0.00000000 0.11414488 -0.65921335 0.00000000
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5 0.00000000 0.00000000 0.65921335 0.11414488 0.00000000
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6 -0.01636946 -0.44035177 0.00000000 0.00000000 -0.76321473
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7 0.00000000 0.00000000 -0.05509602 0.31819236 0.00000000
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8 0.00000000 0.00000000 -0.31819236 -0.05509602 0.00000000
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9 1.00927791 7.21427298 0.00000000 0.00000000 0.47805229
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10 -1.33339600 -1.59232653 0.00000000 0.00000000 0.70606896
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11 0.62188066 -25.53012465 0.00000000 0.00000000 -0.42093232
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12 -0.21057555 0.76396586 0.00000000 0.00000000 0.14819938
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13 0.00000000 0.00000000 0.11414488 -0.65921335 0.00000000
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14 0.00000000 0.00000000 0.65921335 0.11414488 0.00000000
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15 0.01636946 -0.44035177 0.00000000 0.00000000 0.76321473
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16 0.00000000 0.00000000 -0.05509602 0.31819236 0.00000000
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17 0.00000000 0.00000000 -0.31819236 -0.05509602 0.00000000
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18 -1.00927791 7.21427298 0.00000000 0.00000000 -0.47805229
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16 17 18
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1 0.00000000 0.00000000 -4.40805049
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2 0.00000000 0.00000000 8.17815991
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3 0.00000000 0.00000000 -0.45621600
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4 -1.06710405 0.06774706 0.00000000
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5 0.06774706 1.06710405 0.00000000
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6 0.00000000 0.00000000 -2.16579959
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7 0.77748942 -0.04936034 0.00000000
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8 -0.04936034 -0.77748942 0.00000000
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9 0.00000000 0.00000000 2.22020592
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10 0.00000000 0.00000000 4.40805049
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11 0.00000000 0.00000000 -8.17815991
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12 0.00000000 0.00000000 0.45621600
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13 1.06710405 -0.06774706 0.00000000
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14 -0.06774706 -1.06710405 0.00000000
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15 0.00000000 0.00000000 -2.16579959
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16 -0.77748942 0.04936034 0.00000000
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17 0.04936034 0.77748942 0.00000000
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18 0.00000000 0.00000000 2.22020592
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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 -0.48632010
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2 -0.04187730
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3 -0.01161293
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4 0.06536217
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5 0.10096125
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6 0.10096125
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7 0.24954754
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8 0.29898136
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9 0.29898136
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10 0.38237550
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11 0.46830360
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12 0.90899628
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13 1.20727882
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14 1.20727882
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15 1.65210982
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16 1.82723966
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17 1.82723966
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18 3.20837497
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9876800066 au
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GIC Ensemble energy: -0.8917439651 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: 1.1836646900 au
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Kinetic energy state 2: 0.4521981729 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: -3.7070331665 au
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Potential energy state 2: -1.3729463963 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: 1.3665116481 au
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Hartree energy state 2: 0.4580101302 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: -0.6168651375 au
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Exchange energy state 2: -0.1008154762 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: -0.0820717504 au
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Correlation energy state 2: -0.0434199617 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: 0.0306210021 au
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c ensemble derivative state 1: -0.0015322234 au
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xc ensemble derivative state 1: 0.0290887787 au
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x ensemble derivative state 2: -0.1224840085 au
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c ensemble derivative state 2: 0.0061288936 au
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xc ensemble derivative state 2: -0.1163551148 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: -1.1124192234 au
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Individual energy state 2: -0.0090429316 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.1033762919 au
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x energy contribution : 0.5160496613 au
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c energy contribution : 0.0386517888 au
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xc energy contribution : 0.5547014501 au
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x ensemble derivative : -0.1531050106 au
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c ensemble derivative : 0.0076611170 au
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xc ensemble derivative : -0.1454438936 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 30.0243982032 eV
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x energy contribution : 14.0424265386 eV
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c energy contribution : 1.0517687448 eV
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xc energy contribution : 15.0941952834 eV
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x ensemble derivative : -4.1661995444 eV
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c ensemble derivative : 0.2084696126 eV
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xc ensemble derivative : -3.9577299318 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 7.565 seconds
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