****************************************** * eDFT: density-functional for ensembles * ****************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.4000000000 ------------------ Nuclear repulsion energy = 0.7142857143 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.75000000 2 0.25000000 Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.000000 0.000000 0.000000 2 1 H 0.000000 0.000000 0.740848 ----------------------------------------------------------------------- Nuclear repulsion : 0.714285662548 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.001164 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.035797 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.016 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 3.8679545806 | -0.7573508307 | -0.0808300490 | 0.092415 | 2.000008 | | 2 | -0.9287952106 | -0.4465167502 | -0.0663214169 | 0.074125 | 2.000000 | | 3 | -0.9455517314 | -0.4887886476 | -0.0692403790 | 0.021180 | 2.000001 | | 4 | -0.9470922604 | -0.5049859424 | -0.0702553285 | 0.000163 | 2.000001 | | 5 | -0.9470925294 | -0.5051549792 | -0.0702670134 | 0.000105 | 2.000001 | | 6 | -0.9470925653 | -0.5050601952 | -0.0702598883 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1357141574 au Kinetic energy: 1.0320470113 au Potential energy: -3.1677611688 au ------------------------------------------------- Two-electron energy: 0.4743358779 au Coulomb energy: 1.0496559615 au Exchange energy: -0.5050601952 au Correlation energy: -0.0702598883 au ------------------------------------------------- Electronic energy: -1.6613782795 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9470925653 au ------------------------------------------------- KS HOMO energy: -13.874487 eV KS LUMO energy: -1.362690 eV KS HOMO-LUMO gap: 12.511798 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.74942787 -0.36022776 0.22212277 0.41460336 0.00000000 2 0.13396471 -0.36041739 0.18943872 5.60018930 0.00000000 3 0.00614003 -2.48538560 -0.61821377 -4.62544592 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03178072 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00965774 6 0.02568986 0.03114136 0.01577185 -0.05089383 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47977511 8 0.00000000 0.00000000 0.00000000 0.00000000 0.14579731 9 -0.01002113 0.13412541 0.03839767 0.99051497 0.00000000 10 0.74942787 0.36022776 0.22212277 -0.41460336 0.00000000 11 0.13396471 0.36041739 0.18943872 -5.60018930 0.00000000 12 0.00614003 2.48538560 -0.61821377 4.62544592 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03178072 14 0.00000000 0.00000000 0.00000000 0.00000000 0.00965774 15 -0.02568986 0.03114136 -0.01577185 -0.05089383 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.47977511 17 0.00000000 0.00000000 0.00000000 0.00000000 0.14579731 18 0.01002113 0.13412541 -0.03839767 0.99051497 0.00000000 6 7 8 9 10 1 0.00000000 0.38036001 0.00000000 0.00000000 0.58897452 2 0.00000000 -0.91368663 0.00000000 0.00000000 -29.31952980 3 0.00000000 0.48025480 0.00000000 0.00000000 3.06480987 4 0.00965774 0.00000000 -0.00856153 -0.00484708 0.00000000 5 0.03178072 0.00000000 0.00484708 -0.00856153 0.00000000 6 0.00000000 0.01482057 0.00000000 0.00000000 0.01380099 7 0.14579731 0.00000000 1.71918537 0.97331168 0.00000000 8 0.47977511 0.00000000 -0.97331168 1.71918537 0.00000000 9 0.00000000 1.18233243 0.00000000 0.00000000 -7.32136012 10 0.00000000 0.38036001 0.00000000 0.00000000 -0.58897452 11 0.00000000 -0.91368663 0.00000000 0.00000000 29.31952980 12 0.00000000 0.48025480 0.00000000 0.00000000 -3.06480987 13 0.00965774 0.00000000 0.00856153 0.00484708 0.00000000 14 0.03178072 0.00000000 -0.00484708 0.00856153 0.00000000 15 0.00000000 -0.01482057 0.00000000 0.00000000 0.01380099 16 0.14579731 0.00000000 -1.71918537 -0.97331168 0.00000000 17 0.47977511 0.00000000 0.97331168 -1.71918537 0.00000000 18 0.00000000 -1.18233243 0.00000000 0.00000000 -7.32136012 11 12 13 14 15 1 -1.32342245 -1.59485701 0.00000000 0.00000000 0.71015251 2 0.61502962 -25.79296694 0.00000000 0.00000000 -0.42385919 3 -0.20926548 0.78103917 0.00000000 0.00000000 0.14941440 4 0.00000000 0.00000000 -0.00345575 -0.66886255 0.00000000 5 0.00000000 0.00000000 -0.66886255 0.00345575 0.00000000 6 -0.01693906 0.43443403 0.00000000 0.00000000 -0.76310368 7 0.00000000 0.00000000 0.00168082 0.32532396 0.00000000 8 0.00000000 0.00000000 0.32532396 -0.00168082 0.00000000 9 1.02066999 -7.28210466 0.00000000 0.00000000 0.48012699 10 -1.32342245 1.59485701 0.00000000 0.00000000 0.71015251 11 0.61502962 25.79296694 0.00000000 0.00000000 -0.42385919 12 -0.20926548 -0.78103917 0.00000000 0.00000000 0.14941440 13 0.00000000 0.00000000 -0.00345575 -0.66886255 0.00000000 14 0.00000000 0.00000000 -0.66886255 0.00345575 0.00000000 15 0.01693906 0.43443403 0.00000000 0.00000000 0.76310368 16 0.00000000 0.00000000 0.00168082 0.32532396 0.00000000 17 0.00000000 0.00000000 0.32532396 -0.00168082 0.00000000 18 -1.02066999 -7.28210466 0.00000000 0.00000000 -0.48012699 16 17 18 1 0.00000000 0.00000000 -4.40304523 2 0.00000000 0.00000000 8.23064955 3 0.00000000 0.00000000 -0.45783558 4 -1.06597909 0.08381343 0.00000000 5 0.08381343 1.06597909 0.00000000 6 0.00000000 0.00000000 -2.16699390 7 0.77971558 -0.06130574 0.00000000 8 -0.06130574 -0.77971558 0.00000000 9 0.00000000 0.00000000 2.23519595 10 0.00000000 0.00000000 4.40304523 11 0.00000000 0.00000000 -8.23064955 12 0.00000000 0.00000000 0.45783558 13 1.06597909 -0.08381343 0.00000000 14 -0.08381343 -1.06597909 0.00000000 15 0.00000000 0.00000000 -2.16699390 16 -0.77971558 0.06130574 0.00000000 17 0.06130574 0.77971558 0.00000000 18 0.00000000 0.00000000 2.23519595 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.50987800 2 -0.05007792 3 -0.01592173 4 0.05844864 5 0.09165281 6 0.09165281 7 0.24071517 8 0.29074454 9 0.29074454 10 0.37325359 11 0.45683880 12 0.89293220 13 1.18714942 14 1.18714942 15 1.63166318 16 1.80865313 17 1.80865313 18 3.18642390 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9470925653 au GIC Ensemble energy: -0.8395356255 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2072742378 au Kinetic energy state 2: 0.5063653320 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7361681733 au Potential energy state 2: -1.4625401553 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3810430181 au Hartree energy state 2: 0.4861230792 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6288097432 au Exchange energy state 2: -0.1338115513 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0788107455 au Correlation energy state 2: -0.0450078451 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0370831074 au c ensemble derivative state 1: -0.0018585687 au xc ensemble derivative state 1: 0.0352245388 au x ensemble derivative state 2: -0.1112493223 au c ensemble derivative state 2: 0.0055757060 au xc ensemble derivative state 2: -0.1056736163 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1059611531 au Individual energy state 2: -0.0402590425 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0657021107 au x energy contribution : 0.4949981919 au c energy contribution : 0.0338029004 au xc energy contribution : 0.5288010923 au x ensemble derivative : -0.1483324297 au c ensemble derivative : 0.0074342747 au xc ensemble derivative : -0.1408981550 au ------------------------------------------------- Excitation energy 1 -> 2: 28.9992315157 eV x energy contribution : 13.4695868795 eV c energy contribution : 0.9198237709 eV xc energy contribution : 14.3894106504 eV x ensemble derivative : -4.0363310039 eV c ensemble derivative : 0.2022969182 eV xc ensemble derivative : -3.8340340857 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.939 seconds