/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/chem_library_tests/BeH2_6-31g_FCI/ |
H A D | beh2_6-31g_fci.out | 2051 Natural orbital occupation numbers
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/chem_library_tests/H2_n/ |
H A D | h2_4_sto6g_1.0au.out | 1299 Natural orbital occupation numbers
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/doc/user/ |
H A D | mp2.tex | 482 natural orbital occupation numbers.
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/dports/devel/grcov/grcov-0.8.2/cargo-crates/chrono-tz-0.5.3/tz/ |
H A D | backzone | 543 # King Sihanouk said that, during the Japanese occupation, starting with
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/dports/science/xtb/xtb-6.4.1/man/ |
H A D | xcontrol.7.adoc | 546 print orbital energies and occupation numbers
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/dports/devel/tokei/tokei-12.1.2/cargo-crates/chrono-tz-0.5.2/tz/ |
H A D | backzone | 543 # King Sihanouk said that, during the Japanese occupation, starting with
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/dports/sysutils/onefetch/onefetch-2.10.2/cargo-crates/chrono-tz-0.5.3/tz/ |
H A D | backzone | 543 # King Sihanouk said that, during the Japanese occupation, starting with
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/dports/textproc/link-grammar/link-grammar-5.8.0/data/en/words/ |
H A D | words.n.1-vowel | 1213 occupation.n
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/fde_static-vemb_dipole_short/result/ |
H A D | cc_fde_h2o_c1_sto6g.out | 805 Total Sum of natural occupation numbers: 10.000000
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/dports/textproc/fist/fist-4.0/ |
H A D | fist.w | 75 mean you don't want to fight the occupation of your country?'' She
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/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/ |
H A D | Lu.upf | 5163 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2032" columns="4" index="1" occupation=" 2.000" pseudo_… 5671 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2032" columns="4" index="2" occupation=" 6.000" pseud… 6179 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2032" columns="4" index="3" occupation="14.000" pseud… 6687 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2032" columns="4" index="4" occupation=" 1.000" pseudo_… 7195 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2032" columns="4" index="5" occupation=" 2.000" pseudo_…
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H A D | Hf.upf | 4223 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1656" columns="4" index="1" occupation=" 2.000" pseudo_… 4637 …E-15</PP_CHI.1><PP_CHI.2 type="real" size="1656" columns="4" index="2" occupation=" 6.000" pseudo_… 5051 …E-11</PP_CHI.2><PP_CHI.3 type="real" size="1656" columns="4" index="3" occupation=" 2.000" pseudo_… 5465 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1656" columns="4" index="4" occupation=" 2.000" pseudo_…
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H A D | La.upf | 4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_… 5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_… 5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_… 5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
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H A D | Ge.upf | 3188 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1560" columns="4" index="1" occupation="10.000" pseudo_… 3578 …E-10</PP_CHI.1><PP_CHI.2 type="real" size="1560" columns="4" index="2" occupation=" 2.000" pseudo_… 3968 …E-06</PP_CHI.2><PP_CHI.3 type="real" size="1560" columns="4" index="3" occupation=" 2.000" pseudo_…
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/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/ |
H A D | Lu.upf | 5103 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2008" columns="4" index="1" occupation=" 2.000" pseudo_… 5605 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2008" columns="4" index="2" occupation=" 6.000" pseud… 6107 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2008" columns="4" index="3" occupation="14.000" pseud… 6609 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2008" columns="4" index="4" occupation=" 1.000" pseudo_… 7111 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2008" columns="4" index="5" occupation=" 2.000" pseudo_…
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H A D | La.upf | 4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_… 5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_… 5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_… 5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
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/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/ |
H A D | Lu.upf | 5103 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2008" columns="4" index="1" occupation=" 2.000" pseudo_… 5605 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2008" columns="4" index="2" occupation=" 6.000" pseud… 6107 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2008" columns="4" index="3" occupation="14.000" pseud… 6609 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2008" columns="4" index="4" occupation=" 1.000" pseudo_… 7111 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2008" columns="4" index="5" occupation=" 2.000" pseudo_…
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H A D | Hf.upf | 4223 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1656" columns="4" index="1" occupation=" 2.000" pseudo_… 4637 …E-15</PP_CHI.1><PP_CHI.2 type="real" size="1656" columns="4" index="2" occupation=" 6.000" pseudo_… 5051 …E-11</PP_CHI.2><PP_CHI.3 type="real" size="1656" columns="4" index="3" occupation=" 2.000" pseudo_… 5465 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1656" columns="4" index="4" occupation=" 2.000" pseudo_…
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H A D | La.upf | 4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_… 5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_… 5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_… 5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
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/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/ |
H A D | Lu.upf | 5163 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2032" columns="4" index="1" occupation=" 2.000" pseudo_… 5671 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2032" columns="4" index="2" occupation=" 6.000" pseud… 6179 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2032" columns="4" index="3" occupation="14.000" pseud… 6687 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2032" columns="4" index="4" occupation=" 1.000" pseudo_… 7195 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2032" columns="4" index="5" occupation=" 2.000" pseudo_…
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H A D | La.upf | 4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_… 5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_… 5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_… 5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/ |
H A D | ccsdr12_h2o_gamma.ref | 681 ** Automatic occupation of RHF orbitals ** 683 -- Initial occupation of symmetries is determined from diagonal of H1 matrix. 684 -- Initial occupation of symmetries is : 709 Automatic occupation of symmetries with 10 electrons. 711 Iter Total energy Error norm Delta(E) SCF occupation
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/trueresult/ |
H A D | triplet2.ref | 441 ** Automatic occupation of RHF orbitals ** 442 -- Initial occupation of symmetries is determined from Huckel guess. 443 -- Initial occupation of symmetries is : -- 468 Automatic occupation of symmetries with 14 electrons. 470 Iter Total energy Error norm Delta(E) HF occupation
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/dports/games/freecol/freecol-0.11.6/data/strings/ |
H A D | FreeColMessages_hsb.properties | 1157 model.unit.occupation.goingSomewhere=G 1158 model.unit.occupation.inTradeRoute=T 1159 model.unit.occupation.underRepair=R 1160 model.unit.occupation.unknown=?
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H A D | FreeColMessages_ja.properties | 1616 model.unit.occupation.goingSomewhere=G 1617 model.unit.occupation.inTradeRoute=T 1618 model.unit.occupation.underRepair=R
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