/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tddft_h2o/ |
H A D | tddft_h2o.out | 674 Restricted singlet excited states 690 Root 1 singlet b2 0.294221372 a.u. 8.0062 eV 699 Root 2 singlet a2 0.369097477 a.u. 10.0437 eV 708 Root 3 singlet a1 0.387064734 a.u. 10.5326 eV 718 Root 4 singlet b1 0.466992344 a.u. 12.7075 eV 728 Root 5 singlet b1 0.533227685 a.u. 14.5099 eV 738 Root 6 singlet a1 0.652738203 a.u. 17.7619 eV 752 Root 7 singlet a2 0.962204812 a.u. 26.1829 eV 761 Root 8 singlet b2 1.009123714 a.u. 27.4597 eV 771 Root 9 singlet a1 1.018624973 a.u. 27.7182 eV [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tddft_h2o/ |
H A D | tddft_h2o.out | 674 Restricted singlet excited states 690 Root 1 singlet b2 0.294221372 a.u. 8.0062 eV 699 Root 2 singlet a2 0.369097477 a.u. 10.0437 eV 708 Root 3 singlet a1 0.387064734 a.u. 10.5326 eV 718 Root 4 singlet b1 0.466992344 a.u. 12.7075 eV 728 Root 5 singlet b1 0.533227685 a.u. 14.5099 eV 738 Root 6 singlet a1 0.652738203 a.u. 17.7619 eV 752 Root 7 singlet a2 0.962204812 a.u. 26.1829 eV 761 Root 8 singlet b2 1.009123714 a.u. 27.4597 eV 771 Root 9 singlet a1 1.018624973 a.u. 27.7182 eV [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/ |
H A D | test_numint.py | 279 v = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'B88,', dm0, dms, singlet=True) 281 v1 = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'B88,', dm0, dms, singlet=True, 285 v = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'B88,', dm0, dms, singlet=False) 287 v1 = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'B88,', dm0, dms, singlet=False, 293 v = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'LDA,', dm0, dms[0], singlet=True) 295 v1 = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'LDA,', dm0, dms[0], singlet=True, 299 v = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'LDA,', dm0, dms[0], singlet=False) 301 v1 = dft.numint.nr_rks_fxc_st(ni, mol1, mf.grids, 'LDA,', dm0, dms[0], singlet=False,
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/rsp_soppa1excinosymm/ |
H A D | H2O_cc-pVDZ_nosym.mol | 3 SOPPA calculation of singlet excitation energies. No symmetry
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/ |
H A D | rsp_mnf | 65 .PLUS COMBINATIONS ! to get singlet Sigma (singlet Delta is lower in energy)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tddft_ac_co/ |
H A D | tddft_ac_co.out | 800 Restricted singlet excited states 819 Root 1 singlet b2 0.301391641 a.u. 8.2013 eV 831 Root 2 singlet b1 0.301391648 a.u. 8.2013 eV 843 Root 3 singlet a2 0.366329021 a.u. 9.9683 eV 853 Root 4 singlet a1 0.383697816 a.u. 10.4410 eV 863 Root 5 singlet a2 0.383697821 a.u. 10.4410 eV 873 Root 6 singlet a1 0.393832814 a.u. 10.7167 eV 885 Root 7 singlet b2 0.429000638 a.u. 11.6737 eV 896 Root 8 singlet b1 0.429000891 a.u. 11.6737 eV 907 Root 9 singlet a1 0.430293160 a.u. 11.7089 eV [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tddft_ac_co/ |
H A D | tddft_ac_co.out | 800 Restricted singlet excited states 819 Root 1 singlet b2 0.301391641 a.u. 8.2013 eV 831 Root 2 singlet b1 0.301391648 a.u. 8.2013 eV 843 Root 3 singlet a2 0.366329021 a.u. 9.9683 eV 853 Root 4 singlet a1 0.383697816 a.u. 10.4410 eV 863 Root 5 singlet a2 0.383697821 a.u. 10.4410 eV 873 Root 6 singlet a1 0.393832814 a.u. 10.7167 eV 885 Root 7 singlet b2 0.429000638 a.u. 11.6737 eV 896 Root 8 singlet b1 0.429000891 a.u. 11.6737 eV 907 Root 9 singlet a1 0.430293160 a.u. 11.7089 eV [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o/ |
H A D | h2o.nw | 20 singlet
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o/ |
H A D | h2o.nw | 20 singlet
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/python/ |
H A D | nwchem_tddft_spectrum.py | 116 singlet,triplet,unrestricted = parse_nwchem_output(fname) 119 Es0,Spectrum0 = to_plot(singlet,**kwargs)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/python/ |
H A D | nwchem_tddft_spectrum.py | 116 singlet,triplet,unrestricted = parse_nwchem_output(fname) 119 Es0,Spectrum0 = to_plot(singlet,**kwargs)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/mov2asc/test/ |
H A D | h2o_1.nw | 19 singlet
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H A D | h2o_2.nw | 19 singlet
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/mov2asc/test/ |
H A D | h2o_1.nw | 19 singlet
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H A D | h2o_2.nw | 19 singlet
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/ |
H A D | ActnAcntrl_VEMExc_TDB3LYP.out | 42 singlet 1229 Restricted singlet excited states 1248 Root 1 singlet a 0.168228459 a.u. 4.5777 eV 1258 Root 2 singlet a 0.232204605 a.u. 6.3186 eV 1268 Root 3 singlet a 0.267554177 a.u. 7.2805 eV 1279 Root 4 singlet a 0.270954052 a.u. 7.3730 eV 1290 Root 5 singlet a 0.278777249 a.u. 7.5859 eV 1301 Root 6 singlet a 0.295818733 a.u. 8.0496 eV 2240 Restricted singlet excited states 3251 Restricted singlet excited states [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/ |
H A D | ActnAcntrl_VEMExc_TDB3LYP.out | 42 singlet 1229 Restricted singlet excited states 1248 Root 1 singlet a 0.168228459 a.u. 4.5777 eV 1258 Root 2 singlet a 0.232204605 a.u. 6.3186 eV 1268 Root 3 singlet a 0.267554177 a.u. 7.2805 eV 1279 Root 4 singlet a 0.270954052 a.u. 7.3730 eV 1290 Root 5 singlet a 0.278777249 a.u. 7.5859 eV 1301 Root 6 singlet a 0.295818733 a.u. 8.0496 eV 2240 Restricted singlet excited states 3251 Restricted singlet excited states [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_ccsd2_t_cl2o/ |
H A D | tce_ccsd2_t_cl2o.nw | 18 singlet
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tce_ccsd2_t_cl2o/ |
H A D | tce_ccsd2_t_cl2o.nw | 18 singlet
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_ccsd_gradient/ |
H A D | h2o_ccsd.nw | 24 singlet
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tce_gradients/ |
H A D | h2o_ccsd.nw | 23 singlet
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H A D | h2o_eomccsd.nw | 23 singlet
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tce_ccsd_gradient/ |
H A D | h2o_ccsd.nw | 24 singlet
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_gradients/ |
H A D | h2o_ccsd.nw | 23 singlet
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_eomccsd_gradient/ |
H A D | h2o_eomccsd.nw | 23 singlet
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