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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tddft_h2o/
H A Dtddft_h2o.out674 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tddft_h2o/
H A Dtddft_h2o.out674 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/
H A Dtest_numint.py279 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,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/rsp_soppa1excinosymm/
H A DH2O_cc-pVDZ_nosym.mol3 SOPPA calculation of singlet excitation energies. No symmetry
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/
H A Drsp_mnf65 .PLUS COMBINATIONS ! to get singlet Sigma (singlet Delta is lower in energy)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tddft_ac_co/
H A Dtddft_ac_co.out800 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tddft_ac_co/
H A Dtddft_ac_co.out800 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o/
H A Dh2o.nw20 singlet
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o/
H A Dh2o.nw20 singlet
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/python/
H A Dnwchem_tddft_spectrum.py116 singlet,triplet,unrestricted = parse_nwchem_output(fname)
119 Es0,Spectrum0 = to_plot(singlet,**kwargs)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/python/
H A Dnwchem_tddft_spectrum.py116 singlet,triplet,unrestricted = parse_nwchem_output(fname)
119 Es0,Spectrum0 = to_plot(singlet,**kwargs)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/mov2asc/test/
H A Dh2o_1.nw19 singlet
H A Dh2o_2.nw19 singlet
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/mov2asc/test/
H A Dh2o_1.nw19 singlet
H A Dh2o_2.nw19 singlet
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/
H A DActnAcntrl_VEMExc_TDB3LYP.out42 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/
H A DActnAcntrl_VEMExc_TDB3LYP.out42 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_ccsd2_t_cl2o/
H A Dtce_ccsd2_t_cl2o.nw18 singlet
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tce_ccsd2_t_cl2o/
H A Dtce_ccsd2_t_cl2o.nw18 singlet
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_ccsd_gradient/
H A Dh2o_ccsd.nw24 singlet
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tce_gradients/
H A Dh2o_ccsd.nw23 singlet
H A Dh2o_eomccsd.nw23 singlet
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tce_ccsd_gradient/
H A Dh2o_ccsd.nw24 singlet
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_gradients/
H A Dh2o_ccsd.nw23 singlet
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tce_eomccsd_gradient/
H A Dh2o_eomccsd.nw23 singlet

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